1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide

C245H310ClFN26O30 — CID 158735142

IUPAC1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1CC1CCOCC1.O=C(CCC(O)CN1CCc2ccccc2C1)c1cc(Cl)cc(NC2CCOCC2)c1.O=C(NCC(O)CC1CCc2ccccc2C1)c1cccc(CC2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cc(CC2CCOCC2)ncn1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(F)c(CC2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(NC2CCOCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2ncccc2c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CCCN2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOCC2)n1
InChIInChI=1S/C26H35N3O3.C26H34N2O4.C26H33NO3.C25H31ClN2O3.C25H31FN2O3.C25H32N2O3.C24H31N3O3.2C23H30N4O3.C22H23N3O2/c30-25(20-29-12-10-22-7-1-2-8-24(22)19-29)18-27-26(31)23-9-3-5-21(17-23)6-4-11-28-13-15-32-16-14-28;1-31-25-7-6-21(15-23(25)14-19-9-12-32-13-10-19)26(30)27-16-24(29)18-28-11-8-20-4-2-3-5-22(20)17-28;28-25(17-21-8-9-22-5-1-2-6-23(22)15-21)18-27-26(29)24-7-3-4-20(16-24)14-19-10-12-30-13-11-19;26-21-13-20(14-23(15-21)27-22-8-11-31-12-9-22)25(30)6-5-24(29)17-28-10-7-18-3-1-2-4-19(18)16-28;26-24-6-5-20(14-22(24)13-18-8-11-31-12-9-18)25(30)27-15-23(29)17-28-10-7-19-3-1-2-4-21(19)16-28;28-24(18-27-11-8-21-5-1-2-6-23(21)17-27)16-26-25(29)22-7-3-4-20(15-22)14-19-9-12-30-13-10-19;28-23(17-27-12-9-18-3-1-2-4-20(18)16-27)15-25-24(29)19-5-7-21(8-6-19)26-22-10-13-30-14-11-22;28-20(16-27-10-6-18-3-1-2-4-19(18)15-27)14-25-23(29)21-5-9-24-22(26-21)13-17-7-11-30-12-8-17;28-21(15-27-8-5-18-3-1-2-4-19(18)14-27)13-24-23(29)22-12-20(25-16-26-22)11-17-6-9-30-10-7-17;26-20(15-25-11-9-16-4-1-2-5-19(16)14-25)13-24-22(27)18-7-8-21-17(12-18)6-3-10-23-21/h1-3,5,7-9,17,25,30H,4,6,10-16,18-20H2,(H,27,31);2-7,15,19,24,29H,8-14,16-18H2,1H3,(H,27,30);1-7,16,19,21,25,28H,8-15,17-18H2,(H,27,29);1-4,13-15,22,24,27,29H,5-12,16-17H2;1-6,14,18,23,29H,7-13,15-17H2,(H,27,30);1-7,15,19,24,28H,8-14,16-18H2,(H,26,29);1-8,22-23,26,28H,9-17H2,(H,25,29);1-5,9,17,20,28H,6-8,10-16H2,(H,25,29);1-4,12,16-17,21,28H,5-11,13-15H2,(H,24,29);1-8,10,12,20,26H,9,11,13-15H2,(H,24,27)
InChIKeyILOVZLIPJKHONM-UHFFFAOYSA-N
MW4153.78 g/mol
LogP26.92
Rot. Bonds72

About 1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide

1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide (PubChem CID 158735142) has the molecular formula C245H310ClFN26O30 and a molecular weight of 4153.78 g/mol. Its IUPAC name is 1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide
PubChem CID158735142
Molecular FormulaC245H310ClFN26O30
Molecular Weight4153.78 g/mol
Exact Mass4150.32
IUPAC Name1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1CC1CCOCC1.O=C(CCC(O)CN1CCc2ccccc2C1)c1cc(Cl)cc(NC2CCOCC2)c1.O=C(NCC(O)CC1CCc2ccccc2C1)c1cccc(CC2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cc(CC2CCOCC2)ncn1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(F)c(CC2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(NC2CCOCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2ncccc2c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CCCN2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOCC2)n1
InChIInChI=1S/C26H35N3O3.C26H34N2O4.C26H33NO3.C25H31ClN2O3.C25H31FN2O3.C25H32N2O3.C24H31N3O3.2C23H30N4O3.C22H23N3O2/c30-25(20-29-12-10-22-7-1-2-8-24(22)19-29)18-27-26(31)23-9-3-5-21(17-23)6-4-11-28-13-15-32-16-14-28;1-31-25-7-6-21(15-23(25)14-19-9-12-32-13-10-19)26(30)27-16-24(29)18-28-11-8-20-4-2-3-5-22(20)17-28;28-25(17-21-8-9-22-5-1-2-6-23(22)15-21)18-27-26(29)24-7-3-4-20(16-24)14-19-10-12-30-13-11-19;26-21-13-20(14-23(15-21)27-22-8-11-31-12-9-22)25(30)6-5-24(29)17-28-10-7-18-3-1-2-4-19(18)16-28;26-24-6-5-20(14-22(24)13-18-8-11-31-12-9-18)25(30)27-15-23(29)17-28-10-7-19-3-1-2-4-21(19)16-28;28-24(18-27-11-8-21-5-1-2-6-23(21)17-27)16-26-25(29)22-7-3-4-20(15-22)14-19-9-12-30-13-10-19;28-23(17-27-12-9-18-3-1-2-4-20(18)16-27)15-25-24(29)19-5-7-21(8-6-19)26-22-10-13-30-14-11-22;28-20(16-27-10-6-18-3-1-2-4-19(18)15-27)14-25-23(29)21-5-9-24-22(26-21)13-17-7-11-30-12-8-17;28-21(15-27-8-5-18-3-1-2-4-19(18)14-27)13-24-23(29)22-12-20(25-16-26-22)11-17-6-9-30-10-7-17;26-20(15-25-11-9-16-4-1-2-5-19(16)14-25)13-24-22(27)18-7-8-21-17(12-18)6-3-10-23-21/h1-3,5,7-9,17,25,30H,4,6,10-16,18-20H2,(H,27,31);2-7,15,19,24,29H,8-14,16-18H2,1H3,(H,27,30);1-7,16,19,21,25,28H,8-15,17-18H2,(H,27,29);1-4,13-15,22,24,27,29H,5-12,16-17H2;1-6,14,18,23,29H,7-13,15-17H2,(H,27,30);1-7,15,19,24,28H,8-14,16-18H2,(H,26,29);1-8,22-23,26,28H,9-17H2,(H,25,29);1-5,9,17,20,28H,6-8,10-16H2,(H,25,29);1-4,12,16-17,21,28H,5-11,13-15H2,(H,24,29);1-8,10,12,20,26H,9,11,13-15H2,(H,24,27)
InChIKeyILOVZLIPJKHONM-UHFFFAOYSA-N
XLogP26.92
TPSA694.48 Ų
H-Bond Donors21
H-Bond Acceptors47
Rotatable Bonds72
Heavy Atoms303
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004153.78
LogP ≤ 526.92
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1047

Analyze 1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide (CID 158735142) is 1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide is COc1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1CC1CCOCC1.O=C(CCC(O)CN1CCc2ccccc2C1)c1cc(Cl)cc(NC2CCOCC2)c1.O=C(NCC(O)CC1CCc2ccccc2C1)c1cccc(CC2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cc(CC2CCOCC2)ncn1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(F)c(CC2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(NC2CCOCC2)cc1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2ncccc2c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CC2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(CCCN2CCOCC2)c1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOCC2)n1.
What is the InChIKey of 1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide?
The InChIKey is ILOVZLIPJKHONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3.C26H34N2O4.C26H33NO3.C25H31ClN2O3.C25H31FN2O3.C25H32N2O3.C24H31N3O3.2C23H30N4O3.C22H23N3O2/c30-25(20-29-12-10-22-7-1-2-8-24(22)19-29)18-27-26(31)23-9-3-5-21(17-23)6-4-11-28-13-15-32-16-14-28;1-31-25-7-6-21(15-23(25)14-19-9-12-32-13-10-19)26(30)27-16-24(29)18-28-11-8-20-4-2-3-5-22(20)17-28;28-25(17-21-8-9-22-5-1-2-6-23(22)15-21)18-27-26(29)24-7-3-4-20(16-24)14-19-10-12-30-13-11-19;26-21-13-20(14-23(15-21)27-22-8-11-31-12-9-22)25(30)6-5-24(29)17-28-10-7-18-3-1-2-4-19(18)16-28;26-24-6-5-20(14-22(24)13-18-8-11-31-12-9-18)25(30)27-15-23(29)17-28-10-7-19-3-1-2-4-21(19)16-28;28-24(18-27-11-8-21-5-1-2-6-23(21)17-27)16-26-25(29)22-7-3-4-20(15-22)14-19-9-12-30-13-10-19;28-23(17-27-12-9-18-3-1-2-4-20(18)16-27)15-25-24(29)19-5-7-21(8-6-19)26-22-10-13-30-14-11-22;28-20(16-27-10-6-18-3-1-2-4-19(18)15-27)14-25-23(29)21-5-9-24-22(26-21)13-17-7-11-30-12-8-17;28-21(15-27-8-5-18-3-1-2-4-19(18)14-27)13-24-23(29)22-12-20(25-16-26-22)11-17-6-9-30-10-7-17;26-20(15-25-11-9-16-4-1-2-5-19(16)14-25)13-24-22(27)18-7-8-21-17(12-18)6-3-10-23-21/h1-3,5,7-9,17,25,30H,4,6,10-16,18-20H2,(H,27,31);2-7,15,19,24,29H,8-14,16-18H2,1H3,(H,27,30);1-7,16,19,21,25,28H,8-15,17-18H2,(H,27,29);1-4,13-15,22,24,27,29H,5-12,16-17H2;1-6,14,18,23,29H,7-13,15-17H2,(H,27,30);1-7,15,19,24,28H,8-14,16-18H2,(H,26,29);1-8,22-23,26,28H,9-17H2,(H,25,29);1-5,9,17,20,28H,6-8,10-16H2,(H,25,29);1-4,12,16-17,21,28H,5-11,13-15H2,(H,24,29);1-8,10,12,20,26H,9,11,13-15H2,(H,24,27).
What are the key properties of 1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide?
1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide has a molecular weight of 4153.78 g/mol, XLogP of 26.92, 72 rotatable bonds, 21 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(oxan-4-ylamino)phenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methoxy-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-morpholin-4-ylpropyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-ylamino)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-yl)propyl]-3-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 158735142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).