12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide

C244H255Cl2F4N31O38S — CID 158013020

IUPAC12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)c3ccccn3)cc2)N=C1c1ccc(OC)c(OC)c1.CCOc1cc(C(CC#N)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1OC.CCOc1ccc(C(CC#N)N2C(=O)c3ccccc3C2=O)cc1OCC.CCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3)nnc1-2.CCn1cc(C(=O)NCCc2ccncc2)c(=O)c2cnc(N3CCCC3)nc21.CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(C(F)(F)F)ccc21.COc1ccc(C(=O)NC(CF)C(=O)NO)cc1OC1CCCC1.COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCCCCCCCCCc1ccccc1.COc1ccc(C(C#Cc2ccccc2)CC(=O)O)cc1OC1CCCC1.COc1ccc(C(CC#N)N2C(=O)c3ccccc3C2=O)cc1OC.COc1ccc(C2(C#Cc3cccc(-c4noc(C)n4)c3)CCC(O)CC2)cc1OC1CCCC1
InChIInChI=1S/C30H36Cl2N2O3.C29H32N2O4.C26H26N4O4S.C23H24O4.C21H24N6O2.C21H20N2O4.C20H23N5.C20H17N3O6.C19H16F3N3O2.C19H16N2O4.C16H21FN2O5/c1-36-27-18-17-24(30(35)34-29-25(31)21-33-22-26(29)32)20-28(27)37-19-13-8-6-4-2-3-5-7-10-14-23-15-11-9-12-16-23;1-20-30-28(31-35-20)22-7-5-6-21(18-22)12-15-29(16-13-24(32)14-17-29)23-10-11-26(33-2)27(19-23)34-25-8-3-4-9-25;1-4-23-24(18-10-13-21(33-2)22(15-18)34-3)29-30(26(32)35-23)16-17-8-11-19(12-9-17)28-25(31)20-7-5-6-14-27-20;1-26-21-14-13-18(15-22(21)27-20-9-5-6-10-20)19(16-23(24)25)12-11-17-7-3-2-4-8-17;1-2-26-14-17(20(29)23-10-7-15-5-8-22-9-6-15)18(28)16-13-24-21(25-19(16)26)27-11-3-4-12-27;1-3-26-18-10-9-14(13-19(18)27-4-2)17(11-12-22)23-20(24)15-7-5-6-8-16(15)21(23)25;1-2-17-16-12-13-24-19(14-8-4-3-5-9-14)21-22-20(24)18(16)25(23-17)15-10-6-7-11-15;1-3-29-17-11-12(7-8-16(17)28-2)14(9-10-21)22-19(24)13-5-4-6-15(23(26)27)18(13)20(22)25;1-2-25-11-15(18(27)24-10-13-5-3-4-8-23-13)17(26)14-9-12(19(20,21)22)6-7-16(14)25;1-24-16-8-7-12(11-17(16)25-2)15(9-10-20)21-18(22)13-5-3-4-6-14(13)19(21)23;1-23-13-7-6-10(8-14(13)24-11-4-2-3-5-11)15(20)18-12(9-17)16(21)19-22/h9,11-12,15-18,20-22H,2-8,10,13-14,19H2,1H3,(H,33,34,35);5-7,10-11,18-19,24-25,32H,3-4,8-9,13-14,16-17H2,1-2H3;5-15,23H,4,16H2,1-3H3,(H,28,31);2-4,7-8,13-15,19-20H,5-6,9-10,16H2,1H3,(H,24,25);5-6,8-9,13-14H,2-4,7,10-12H2,1H3,(H,23,29);5-10,13,17H,3-4,11H2,1-2H3;3-5,8-9,15H,2,6-7,10-13H2,1H3;4-8,11,14H,3,9H2,1-2H3;3-9,11H,2,10H2,1H3,(H,24,27);3-8,11,15H,9H2,1-2H3;6-8,11-12,22H,2-5,9H2,1H3,(H,18,20)(H,19,21)
InChIKeyFFCYTDXDTLVERB-UHFFFAOYSA-N
MW4408.87 g/mol
LogP44.93
Rot. Bonds74

About 12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide

12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 158013020) has the molecular formula C244H255Cl2F4N31O38S and a molecular weight of 4408.87 g/mol. Its IUPAC name is 12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID158013020
Molecular FormulaC244H255Cl2F4N31O38S
Molecular Weight4408.87 g/mol
Exact Mass4404.80
IUPAC Name12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCC1SC(=O)N(Cc2ccc(NC(=O)c3ccccn3)cc2)N=C1c1ccc(OC)c(OC)c1.CCOc1cc(C(CC#N)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1OC.CCOc1ccc(C(CC#N)N2C(=O)c3ccccc3C2=O)cc1OCC.CCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3)nnc1-2.CCn1cc(C(=O)NCCc2ccncc2)c(=O)c2cnc(N3CCCC3)nc21.CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(C(F)(F)F)ccc21.COc1ccc(C(=O)NC(CF)C(=O)NO)cc1OC1CCCC1.COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCCCCCCCCCc1ccccc1.COc1ccc(C(C#Cc2ccccc2)CC(=O)O)cc1OC1CCCC1.COc1ccc(C(CC#N)N2C(=O)c3ccccc3C2=O)cc1OC.COc1ccc(C2(C#Cc3cccc(-c4noc(C)n4)c3)CCC(O)CC2)cc1OC1CCCC1
InChIInChI=1S/C30H36Cl2N2O3.C29H32N2O4.C26H26N4O4S.C23H24O4.C21H24N6O2.C21H20N2O4.C20H23N5.C20H17N3O6.C19H16F3N3O2.C19H16N2O4.C16H21FN2O5/c1-36-27-18-17-24(30(35)34-29-25(31)21-33-22-26(29)32)20-28(27)37-19-13-8-6-4-2-3-5-7-10-14-23-15-11-9-12-16-23;1-20-30-28(31-35-20)22-7-5-6-21(18-22)12-15-29(16-13-24(32)14-17-29)23-10-11-26(33-2)27(19-23)34-25-8-3-4-9-25;1-4-23-24(18-10-13-21(33-2)22(15-18)34-3)29-30(26(32)35-23)16-17-8-11-19(12-9-17)28-25(31)20-7-5-6-14-27-20;1-26-21-14-13-18(15-22(21)27-20-9-5-6-10-20)19(16-23(24)25)12-11-17-7-3-2-4-8-17;1-2-26-14-17(20(29)23-10-7-15-5-8-22-9-6-15)18(28)16-13-24-21(25-19(16)26)27-11-3-4-12-27;1-3-26-18-10-9-14(13-19(18)27-4-2)17(11-12-22)23-20(24)15-7-5-6-8-16(15)21(23)25;1-2-17-16-12-13-24-19(14-8-4-3-5-9-14)21-22-20(24)18(16)25(23-17)15-10-6-7-11-15;1-3-29-17-11-12(7-8-16(17)28-2)14(9-10-21)22-19(24)13-5-4-6-15(23(26)27)18(13)20(22)25;1-2-25-11-15(18(27)24-10-13-5-3-4-8-23-13)17(26)14-9-12(19(20,21)22)6-7-16(14)25;1-24-16-8-7-12(11-17(16)25-2)15(9-10-20)21-18(22)13-5-3-4-6-14(13)19(21)23;1-23-13-7-6-10(8-14(13)24-11-4-2-3-5-11)15(20)18-12(9-17)16(21)19-22/h9,11-12,15-18,20-22H,2-8,10,13-14,19H2,1H3,(H,33,34,35);5-7,10-11,18-19,24-25,32H,3-4,8-9,13-14,16-17H2,1-2H3;5-15,23H,4,16H2,1-3H3,(H,28,31);2-4,7-8,13-15,19-20H,5-6,9-10,16H2,1H3,(H,24,25);5-6,8-9,13-14H,2-4,7,10-12H2,1H3,(H,23,29);5-10,13,17H,3-4,11H2,1-2H3;3-5,8-9,15H,2,6-7,10-13H2,1H3;4-8,11,14H,3,9H2,1-2H3;3-9,11H,2,10H2,1H3,(H,24,27);3-8,11,15H,9H2,1-2H3;6-8,11-12,22H,2-5,9H2,1H3,(H,18,20)(H,19,21)
InChIKeyFFCYTDXDTLVERB-UHFFFAOYSA-N
XLogP44.93
TPSA871.39 Ų
H-Bond Donors9
H-Bond Acceptors58
Rotatable Bonds74
Heavy Atoms320
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004408.87
LogP ≤ 544.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1058

Analyze 12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide (CID 158013020) is 12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide is CCC1SC(=O)N(Cc2ccc(NC(=O)c3ccccn3)cc2)N=C1c1ccc(OC)c(OC)c1.CCOc1cc(C(CC#N)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1OC.CCOc1ccc(C(CC#N)N2C(=O)c3ccccc3C2=O)cc1OCC.CCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3)nnc1-2.CCn1cc(C(=O)NCCc2ccncc2)c(=O)c2cnc(N3CCCC3)nc21.CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(C(F)(F)F)ccc21.COc1ccc(C(=O)NC(CF)C(=O)NO)cc1OC1CCCC1.COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCCCCCCCCCc1ccccc1.COc1ccc(C(C#Cc2ccccc2)CC(=O)O)cc1OC1CCCC1.COc1ccc(C(CC#N)N2C(=O)c3ccccc3C2=O)cc1OC.COc1ccc(C2(C#Cc3cccc(-c4noc(C)n4)c3)CCC(O)CC2)cc1OC1CCCC1.
What is the InChIKey of 12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is FFCYTDXDTLVERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N2O3.C29H32N2O4.C26H26N4O4S.C23H24O4.C21H24N6O2.C21H20N2O4.C20H23N5.C20H17N3O6.C19H16F3N3O2.C19H16N2O4.C16H21FN2O5/c1-36-27-18-17-24(30(35)34-29-25(31)21-33-22-26(29)32)20-28(27)37-19-13-8-6-4-2-3-5-7-10-14-23-15-11-9-12-16-23;1-20-30-28(31-35-20)22-7-5-6-21(18-22)12-15-29(16-13-24(32)14-17-29)23-10-11-26(33-2)27(19-23)34-25-8-3-4-9-25;1-4-23-24(18-10-13-21(33-2)22(15-18)34-3)29-30(26(32)35-23)16-17-8-11-19(12-9-17)28-25(31)20-7-5-6-14-27-20;1-26-21-14-13-18(15-22(21)27-20-9-5-6-10-20)19(16-23(24)25)12-11-17-7-3-2-4-8-17;1-2-26-14-17(20(29)23-10-7-15-5-8-22-9-6-15)18(28)16-13-24-21(25-19(16)26)27-11-3-4-12-27;1-3-26-18-10-9-14(13-19(18)27-4-2)17(11-12-22)23-20(24)15-7-5-6-8-16(15)21(23)25;1-2-17-16-12-13-24-19(14-8-4-3-5-9-14)21-22-20(24)18(16)25(23-17)15-10-6-7-11-15;1-3-29-17-11-12(7-8-16(17)28-2)14(9-10-21)22-19(24)13-5-4-6-15(23(26)27)18(13)20(22)25;1-2-25-11-15(18(27)24-10-13-5-3-4-8-23-13)17(26)14-9-12(19(20,21)22)6-7-16(14)25;1-24-16-8-7-12(11-17(16)25-2)15(9-10-20)21-18(22)13-5-3-4-6-14(13)19(21)23;1-23-13-7-6-10(8-14(13)24-11-4-2-3-5-11)15(20)18-12(9-17)16(21)19-22/h9,11-12,15-18,20-22H,2-8,10,13-14,19H2,1H3,(H,33,34,35);5-7,10-11,18-19,24-25,32H,3-4,8-9,13-14,16-17H2,1-2H3;5-15,23H,4,16H2,1-3H3,(H,28,31);2-4,7-8,13-15,19-20H,5-6,9-10,16H2,1H3,(H,24,25);5-6,8-9,13-14H,2-4,7,10-12H2,1H3,(H,23,29);5-10,13,17H,3-4,11H2,1-2H3;3-5,8-9,15H,2,6-7,10-13H2,1H3;4-8,11,14H,3,9H2,1-2H3;3-9,11H,2,10H2,1H3,(H,24,27);3-8,11,15H,9H2,1-2H3;6-8,11-12,22H,2-5,9H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide?
12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 4408.87 g/mol, XLogP of 44.93, 74 rotatable bonds, 9 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclopentyl-10-ethyl-5-phenyl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene;3-cyclopentyloxy-N-[3-fluoro-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methoxybenzamide;4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethynyl]cyclohexan-1-ol;3-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylpent-4-ynoic acid;N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(11-phenylundecoxy)benzamide;3-(3,4-diethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanenitrile;N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-2-carboxamide;3-(3-ethoxy-4-methoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanenitrile;8-ethyl-5-oxo-N-(2-pyridin-4-ylethyl)-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide;1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 158013020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).