1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide

C230H298F3N23O25 — CID 158693096

IUPAC1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCC(=O)N1CCN(Cc2cccc(C(=O)CCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(C)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CC(C)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.Cc1ccc(CC2CCOC2)cc1C(=O)NCC(O)CN1CCc2ccccc2C1.Cc1ccc(CC2COC2)cc1C(=O)NCC(O)CN1CCc2ccccc2C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCNCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCOCC2O)c1
InChIInChI=1S/C28H39N3O2.C27H35N3O3.C27H37N3O2.C26H32F3N3O2.C25H32N2O4.C25H32N2O3.C24H31N3O3.2C24H30N2O3/c1-21(2)31-14-10-22(11-15-31)16-23-6-5-9-25(17-23)28(33)29-18-27(32)20-30-13-12-24-7-3-4-8-26(24)19-30;1-21(31)30-15-13-28(14-16-30)18-22-5-4-8-24(17-22)27(33)10-9-26(32)20-29-12-11-23-6-2-3-7-25(23)19-29;1-20(2)30-13-10-22(17-30)14-21-6-5-9-24(15-21)27(32)28-16-26(31)19-29-12-11-23-7-3-4-8-25(23)18-29;27-26(28,29)18-32-10-8-20(15-32)12-19-4-3-7-22(13-19)25(34)30-14-24(33)17-31-11-9-21-5-1-2-6-23(21)16-31;28-23(16-27-10-8-19-5-1-2-6-22(19)15-27)14-26-25(30)21-7-3-4-18(13-21)12-20-9-11-31-17-24(20)29;1-18-6-7-19(12-20-9-11-30-17-20)13-24(18)25(29)26-14-23(28)16-27-10-8-21-4-2-3-5-22(21)15-27;28-21(17-27-14-11-18-3-1-2-4-20(18)16-27)15-26-24(29)19-5-7-22(8-6-19)30-23-9-12-25-13-10-23;1-17-6-7-18(10-19-15-29-16-19)11-23(17)24(28)25-12-22(27)14-26-9-8-20-4-2-3-5-21(20)13-26;27-23(17-26-11-8-18-4-1-2-5-22(18)16-26)15-25-24(28)21-7-3-6-20(14-21)19-9-12-29-13-10-19/h3-9,17,21-22,27,32H,10-16,18-20H2,1-2H3,(H,29,33);2-8,17,26,32H,9-16,18-20H2,1H3;3-9,15,20,22,26,31H,10-14,16-19H2,1-2H3,(H,28,32);1-7,13,20,24,33H,8-12,14-18H2,(H,30,34);1-7,13,20,23-24,28-29H,8-12,14-17H2,(H,26,30);2-7,13,20,23,28H,8-12,14-17H2,1H3,(H,26,29);1-8,21,23,25,28H,9-17H2,(H,26,29);2-7,11,19,22,27H,8-10,12-16H2,1H3,(H,25,28);1-7,14,19,23,27H,8-13,15-17H2,(H,25,28)
InChIKeyIGPGCVNFFFBGDS-UHFFFAOYSA-N
MW3842.04 g/mol
LogP24.13
Rot. Bonds66

About 1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide

1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 158693096) has the molecular formula C230H298F3N23O25 and a molecular weight of 3842.04 g/mol. Its IUPAC name is 1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID158693096
Molecular FormulaC230H298F3N23O25
Molecular Weight3842.04 g/mol
Exact Mass3839.27
IUPAC Name1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCC(=O)N1CCN(Cc2cccc(C(=O)CCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(C)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CC(C)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.Cc1ccc(CC2CCOC2)cc1C(=O)NCC(O)CN1CCc2ccccc2C1.Cc1ccc(CC2COC2)cc1C(=O)NCC(O)CN1CCc2ccccc2C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCNCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCOCC2O)c1
InChIInChI=1S/C28H39N3O2.C27H35N3O3.C27H37N3O2.C26H32F3N3O2.C25H32N2O4.C25H32N2O3.C24H31N3O3.2C24H30N2O3/c1-21(2)31-14-10-22(11-15-31)16-23-6-5-9-25(17-23)28(33)29-18-27(32)20-30-13-12-24-7-3-4-8-26(24)19-30;1-21(31)30-15-13-28(14-16-30)18-22-5-4-8-24(17-22)27(33)10-9-26(32)20-29-12-11-23-6-2-3-7-25(23)19-29;1-20(2)30-13-10-22(17-30)14-21-6-5-9-24(15-21)27(32)28-16-26(31)19-29-12-11-23-7-3-4-8-25(23)18-29;27-26(28,29)18-32-10-8-20(15-32)12-19-4-3-7-22(13-19)25(34)30-14-24(33)17-31-11-9-21-5-1-2-6-23(21)16-31;28-23(16-27-10-8-19-5-1-2-6-22(19)15-27)14-26-25(30)21-7-3-4-18(13-21)12-20-9-11-31-17-24(20)29;1-18-6-7-19(12-20-9-11-30-17-20)13-24(18)25(29)26-14-23(28)16-27-10-8-21-4-2-3-5-22(21)15-27;28-21(17-27-14-11-18-3-1-2-4-20(18)16-27)15-26-24(29)19-5-7-22(8-6-19)30-23-9-12-25-13-10-23;1-17-6-7-18(10-19-15-29-16-19)11-23(17)24(28)25-12-22(27)14-26-9-8-20-4-2-3-5-21(20)13-26;27-23(17-26-11-8-18-4-1-2-5-22(18)16-26)15-25-24(28)21-7-3-6-20(14-21)19-9-12-29-13-10-19/h3-9,17,21-22,27,32H,10-16,18-20H2,1-2H3,(H,29,33);2-8,17,26,32H,9-16,18-20H2,1H3;3-9,15,20,22,26,31H,10-14,16-19H2,1-2H3,(H,28,32);1-7,13,20,24,33H,8-12,14-18H2,(H,30,34);1-7,13,20,23-24,28-29H,8-12,14-17H2,(H,26,30);2-7,13,20,23,28H,8-12,14-17H2,1H3,(H,26,29);1-8,21,23,25,28H,9-17H2,(H,26,29);2-7,11,19,22,27H,8-10,12-16H2,1H3,(H,25,28);1-7,14,19,23,27H,8-13,15-17H2,(H,25,28)
InChIKeyIGPGCVNFFFBGDS-UHFFFAOYSA-N
XLogP24.13
TPSA572.78 Ų
H-Bond Donors19
H-Bond Acceptors39
Rotatable Bonds66
Heavy Atoms281
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003842.04
LogP ≤ 524.13
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1039

Analyze 1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide with MolForge

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Related Compounds

3-[(3-Tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-(4-tert-butylphenoxy)piperidine;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;3-[(3-tert-butylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine;4-(3-tert-butylphenyl)oxane
CID 157252748
CID 157525684
CID 157525684
CID 157588538
CID 157588538
3-[(3-Tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-(4-tert-butylphenoxy)-1-methylpiperidine;4-(4-tert-butylphenoxy)piperidine;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;3-[(3-tert-butylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine;4-(3-tert-butylphenyl)oxane
CID 157790454
3-[(3-Tert-butyl-4-methylphenyl)methyl]oxetane;4-(4-tert-butylphenoxy)-1-methylpiperidine;4-(4-tert-butylphenoxy)piperidine;4-(4-tert-butylphenoxy)-1-propan-2-ylpiperidine;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;3-[(3-tert-butylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine;4-(3-tert-butylphenyl)oxane
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3-[(3-Tert-butyl-4-methylphenyl)methyl]oxetane;4-(4-tert-butylphenoxy)-1-methylpiperidine;4-(4-tert-butylphenoxy)piperidine;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;3-[(3-tert-butylphenyl)methyl]oxolane;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;3-[(3-tert-butylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine;4-(3-tert-butylphenyl)oxane
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CID 159636002
3-[(3-Tert-butyl-4-methylphenyl)methyl]oxetane;4-(3-tert-butyl-4-methylphenyl)oxane;4-(4-tert-butylphenoxy)-1-methylpiperidine;4-(4-tert-butylphenoxy)piperidine;4-(4-tert-butylphenoxy)-1-propan-2-ylpiperidine;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;3-[(3-tert-butylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine
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1-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-4-methylpiperazine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;1-[(3-tert-butylphenyl)methoxy]-4-methyl-2-propan-2-ylbenzene;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
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3-[(3-Tert-butyl-4-methylphenyl)methyl]oxetane;4-(4-tert-butylphenoxy)-1-methylpiperidine;4-(4-tert-butylphenoxy)piperidine;1-[4-(4-tert-butylphenoxy)piperidin-1-yl]ethanone;4-(4-tert-butylphenoxy)-1-propan-2-ylpiperidine;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;3-[(3-tert-butylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine;4-(3-tert-butylphenyl)oxane
CID 160034969
1-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-4-methylpiperazine;4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide;1-tert-butyl-3-fluoro-2-propan-2-yloxybenzene;1-[(3-tert-butylphenyl)methoxy]-4-methyl-2-propan-2-ylbenzene;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-4-(2-fluoroethyl)piperazine;1-[[4-tert-butyl-2-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine;(3R)-1-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 160819183
3-[(3-Tert-butyl-4-methylphenyl)methyl]oxetane;3-[(3-tert-butyl-4-methylphenyl)methyl]oxolane;4-(4-tert-butylphenoxy)piperidine;4-[(3-tert-butylphenyl)methyl]oxan-3-ol;1-[4-[(3-tert-butylphenyl)methyl]piperazin-1-yl]ethanone;4-[(3-tert-butylphenyl)methyl]piperidine;4-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpiperidine;3-[(3-tert-butylphenyl)methyl]-1-propan-2-ylpyrrolidine;3-[(3-tert-butylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine;4-(3-tert-butylphenyl)oxane
CID 160865254

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide (CID 158693096) is 1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide is CC(=O)N1CCN(Cc2cccc(C(=O)CCC(O)CN3CCc4ccccc4C3)c2)CC1.CC(C)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)C1.CC(C)N1CCC(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.Cc1ccc(CC2CCOC2)cc1C(=O)NCC(O)CN1CCc2ccccc2C1.Cc1ccc(CC2COC2)cc1C(=O)NCC(O)CN1CCc2ccccc2C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCNCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCOCC2O)c1.
What is the InChIKey of 1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is IGPGCVNFFFBGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2.C27H35N3O3.C27H37N3O2.C26H32F3N3O2.C25H32N2O4.C25H32N2O3.C24H31N3O3.2C24H30N2O3/c1-21(2)31-14-10-22(11-15-31)16-23-6-5-9-25(17-23)28(33)29-18-27(32)20-30-13-12-24-7-3-4-8-26(24)19-30;1-21(31)30-15-13-28(14-16-30)18-22-5-4-8-24(17-22)27(33)10-9-26(32)20-29-12-11-23-6-2-3-7-25(23)19-29;1-20(2)30-13-10-22(17-30)14-21-6-5-9-24(15-21)27(32)28-16-26(31)19-29-12-11-23-7-3-4-8-25(23)18-29;27-26(28,29)18-32-10-8-20(15-32)12-19-4-3-7-22(13-19)25(34)30-14-24(33)17-31-11-9-21-5-1-2-6-23(21)16-31;28-23(16-27-10-8-19-5-1-2-6-22(19)15-27)14-26-25(30)21-7-3-4-18(13-21)12-20-9-11-31-17-24(20)29;1-18-6-7-19(12-20-9-11-30-17-20)13-24(18)25(29)26-14-23(28)16-27-10-8-21-4-2-3-5-22(21)15-27;28-21(17-27-14-11-18-3-1-2-4-20(18)16-27)15-26-24(29)19-5-7-22(8-6-19)30-23-9-12-25-13-10-23;1-17-6-7-18(10-19-15-29-16-19)11-23(17)24(28)25-12-22(27)14-26-9-8-20-4-2-3-5-21(20)13-26;27-23(17-26-11-8-18-4-1-2-5-22(18)16-26)15-25-24(28)21-7-3-6-20(14-21)19-9-12-29-13-10-19/h3-9,17,21-22,27,32H,10-16,18-20H2,1-2H3,(H,29,33);2-8,17,26,32H,9-16,18-20H2,1H3;3-9,15,20,22,26,31H,10-14,16-19H2,1-2H3,(H,28,32);1-7,13,20,24,33H,8-12,14-18H2,(H,30,34);1-7,13,20,23-24,28-29H,8-12,14-17H2,(H,26,30);2-7,13,20,23,28H,8-12,14-17H2,1H3,(H,26,29);1-8,21,23,25,28H,9-17H2,(H,26,29);2-7,11,19,22,27H,8-10,12-16H2,1H3,(H,25,28);1-7,14,19,23,27H,8-13,15-17H2,(H,25,28).
What are the key properties of 1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide?
1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 3842.04 g/mol, XLogP of 24.13, 66 rotatable bonds, 19 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(3-hydroxyoxan-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxetan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyl-5-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-piperidin-4-yloxybenzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 158693096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).