3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile

C222H226N44O20S4 — CID 157199801

IUPAC3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile
SMILESCN1CCN(C2CCc3nc(NC(=O)c4cccc(OCC(=O)Nc5ccc(C#N)cc5)c4)sc3C2)CC1.CN1CCc2nc(CC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C#N)ccc5n4)c3)sc2C1.CN1CCc2nc(CC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5ccc(C#N)cc5n4)c3)sc2C1.C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.C[C@@H](NC(=O)Nc1ccc(C(N)=O)cc1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.C[C@@H](NC(=O)Nc1cccc(C#N)c1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.C[C@@H](NC(=O)Nc1cccc(C(N)=O)c1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)CC(N3CCN(C5CC5)CC3)CC4)c2)cc1
InChIInChI=1S/C30H32N6O3S.C28H30N6O3S.2C28H26N6O2S.2C27H29N5O3.2C27H27N5O2/c31-18-20-4-6-22(7-5-20)32-28(37)19-39-25-3-1-2-21(16-25)29(38)34-30-33-26-11-10-24(17-27(26)40-30)36-14-12-35(13-15-36)23-8-9-23;1-33-11-13-34(14-12-33)22-9-10-24-25(16-22)38-28(31-24)32-27(36)20-3-2-4-23(15-20)37-18-26(35)30-21-7-5-19(17-29)6-8-21;1-32-10-8-21-25(17-32)37-27(31-21)14-24(35)20-5-2-4-19(13-20)23-6-3-9-34(23)28(36)22-16-33-11-7-18(15-29)12-26(33)30-22;1-32-11-9-21-25(17-32)37-27(31-21)13-24(35)20-5-2-4-19(12-20)23-6-3-10-34(23)28(36)22-16-33-15-18(14-29)7-8-26(33)30-22;1-17(29-27(35)31-23-8-4-6-20(14-23)25(28)33)19-5-3-7-21(13-19)26(34)30-24-10-9-18-11-12-32(2)16-22(18)15-24;1-17(29-27(35)31-23-9-7-19(8-10-23)25(28)33)20-4-3-5-21(14-20)26(34)30-24-11-6-18-12-13-32(2)16-22(18)15-24;1-18(29-27(34)31-24-8-3-5-19(13-24)16-28)21-6-4-7-22(14-21)26(33)30-25-10-9-20-11-12-32(2)17-23(20)15-25;1-18(29-27(34)31-24-9-6-19(16-28)7-10-24)21-4-3-5-22(14-21)26(33)30-25-11-8-20-12-13-32(2)17-23(20)15-25/h1-7,16,23-24H,8-15,17,19H2,(H,32,37)(H,33,34,38);2-8,15,22H,9-14,16,18H2,1H3,(H,30,35)(H,31,32,36);2,4-5,7,11-13,16,23H,3,6,8-10,14,17H2,1H3;2,4-5,7-8,12,15-16,23H,3,6,9-11,13,17H2,1H3;3-10,13-15,17H,11-12,16H2,1-2H3,(H2,28,33)(H,30,34)(H2,29,31,35);3-11,14-15,17H,12-13,16H2,1-2H3,(H2,28,33)(H,30,34)(H2,29,31,35);3-10,13-15,18H,11-12,17H2,1-2H3,(H,30,33)(H2,29,31,34);3-11,14-15,18H,12-13,17H2,1-2H3,(H,30,33)(H2,29,31,34)/t;;2*23-;2*17-;2*18-/m..111111/s1
InChIKeyAQRBSNCTXWKBPW-HCTGJAGBSA-N
MW3958.81 g/mol
LogP32.60
Rot. Bonds47

About 3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile

3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile (PubChem CID 157199801) has the molecular formula C222H226N44O20S4 and a molecular weight of 3958.81 g/mol. Its IUPAC name is 3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile
PubChem CID157199801
Molecular FormulaC222H226N44O20S4
Molecular Weight3958.81 g/mol
Exact Mass3955.69
IUPAC Name3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile
SMILESCN1CCN(C2CCc3nc(NC(=O)c4cccc(OCC(=O)Nc5ccc(C#N)cc5)c4)sc3C2)CC1.CN1CCc2nc(CC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C#N)ccc5n4)c3)sc2C1.CN1CCc2nc(CC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5ccc(C#N)cc5n4)c3)sc2C1.C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.C[C@@H](NC(=O)Nc1ccc(C(N)=O)cc1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.C[C@@H](NC(=O)Nc1cccc(C#N)c1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.C[C@@H](NC(=O)Nc1cccc(C(N)=O)c1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)CC(N3CCN(C5CC5)CC3)CC4)c2)cc1
InChIInChI=1S/C30H32N6O3S.C28H30N6O3S.2C28H26N6O2S.2C27H29N5O3.2C27H27N5O2/c31-18-20-4-6-22(7-5-20)32-28(37)19-39-25-3-1-2-21(16-25)29(38)34-30-33-26-11-10-24(17-27(26)40-30)36-14-12-35(13-15-36)23-8-9-23;1-33-11-13-34(14-12-33)22-9-10-24-25(16-22)38-28(31-24)32-27(36)20-3-2-4-23(15-20)37-18-26(35)30-21-7-5-19(17-29)6-8-21;1-32-10-8-21-25(17-32)37-27(31-21)14-24(35)20-5-2-4-19(13-20)23-6-3-9-34(23)28(36)22-16-33-11-7-18(15-29)12-26(33)30-22;1-32-11-9-21-25(17-32)37-27(31-21)13-24(35)20-5-2-4-19(12-20)23-6-3-10-34(23)28(36)22-16-33-15-18(14-29)7-8-26(33)30-22;1-17(29-27(35)31-23-8-4-6-20(14-23)25(28)33)19-5-3-7-21(13-19)26(34)30-24-10-9-18-11-12-32(2)16-22(18)15-24;1-17(29-27(35)31-23-9-7-19(8-10-23)25(28)33)20-4-3-5-21(14-20)26(34)30-24-11-6-18-12-13-32(2)16-22(18)15-24;1-18(29-27(34)31-24-8-3-5-19(13-24)16-28)21-6-4-7-22(14-21)26(33)30-25-10-9-20-11-12-32(2)17-23(20)15-25;1-18(29-27(34)31-24-9-6-19(16-28)7-10-24)21-4-3-5-22(14-21)26(33)30-25-11-8-20-12-13-32(2)17-23(20)15-25/h1-7,16,23-24H,8-15,17,19H2,(H,32,37)(H,33,34,38);2-8,15,22H,9-14,16,18H2,1H3,(H,30,35)(H,31,32,36);2,4-5,7,11-13,16,23H,3,6,8-10,14,17H2,1H3;2,4-5,7-8,12,15-16,23H,3,6,9-11,13,17H2,1H3;3-10,13-15,17H,11-12,16H2,1-2H3,(H2,28,33)(H,30,34)(H2,29,31,35);3-11,14-15,17H,12-13,16H2,1-2H3,(H2,28,33)(H,30,34)(H2,29,31,35);3-10,13-15,18H,11-12,17H2,1-2H3,(H,30,33)(H2,29,31,34);3-11,14-15,18H,12-13,17H2,1-2H3,(H,30,33)(H2,29,31,34)/t;;2*23-;2*17-;2*18-/m..111111/s1
InChIKeyAQRBSNCTXWKBPW-HCTGJAGBSA-N
XLogP32.60
TPSA838.02 Ų
H-Bond Donors18
H-Bond Acceptors48
Rotatable Bonds47
Heavy Atoms290
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003958.81
LogP ≤ 532.60
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1048

Analyze 3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile?
The IUPAC name of 3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile (CID 157199801) is 3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile.
What is the SMILES notation for 3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile?
The canonical SMILES for 3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile is CN1CCN(C2CCc3nc(NC(=O)c4cccc(OCC(=O)Nc5ccc(C#N)cc5)c4)sc3C2)CC1.CN1CCc2nc(CC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5cc(C#N)ccc5n4)c3)sc2C1.CN1CCc2nc(CC(=O)c3cccc([C@H]4CCCN4C(=O)c4cn5ccc(C#N)cc5n4)c3)sc2C1.C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.C[C@@H](NC(=O)Nc1ccc(C(N)=O)cc1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.C[C@@H](NC(=O)Nc1cccc(C#N)c1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.C[C@@H](NC(=O)Nc1cccc(C(N)=O)c1)c1cccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c1.N#Cc1ccc(NC(=O)COc2cccc(C(=O)Nc3nc4c(s3)CC(N3CCN(C5CC5)CC3)CC4)c2)cc1.
What is the InChIKey of 3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile?
The InChIKey is AQRBSNCTXWKBPW-HCTGJAGBSA-N. The full InChI is InChI=1S/C30H32N6O3S.C28H30N6O3S.2C28H26N6O2S.2C27H29N5O3.2C27H27N5O2/c31-18-20-4-6-22(7-5-20)32-28(37)19-39-25-3-1-2-21(16-25)29(38)34-30-33-26-11-10-24(17-27(26)40-30)36-14-12-35(13-15-36)23-8-9-23;1-33-11-13-34(14-12-33)22-9-10-24-25(16-22)38-28(31-24)32-27(36)20-3-2-4-23(15-20)37-18-26(35)30-21-7-5-19(17-29)6-8-21;1-32-10-8-21-25(17-32)37-27(31-21)14-24(35)20-5-2-4-19(13-20)23-6-3-9-34(23)28(36)22-16-33-11-7-18(15-29)12-26(33)30-22;1-32-11-9-21-25(17-32)37-27(31-21)13-24(35)20-5-2-4-19(12-20)23-6-3-10-34(23)28(36)22-16-33-15-18(14-29)7-8-26(33)30-22;1-17(29-27(35)31-23-8-4-6-20(14-23)25(28)33)19-5-3-7-21(13-19)26(34)30-24-10-9-18-11-12-32(2)16-22(18)15-24;1-17(29-27(35)31-23-9-7-19(8-10-23)25(28)33)20-4-3-5-21(14-20)26(34)30-24-11-6-18-12-13-32(2)16-22(18)15-24;1-18(29-27(34)31-24-8-3-5-19(13-24)16-28)21-6-4-7-22(14-21)26(33)30-25-10-9-20-11-12-32(2)17-23(20)15-25;1-18(29-27(34)31-24-9-6-19(16-28)7-10-24)21-4-3-5-22(14-21)26(33)30-25-11-8-20-12-13-32(2)17-23(20)15-25/h1-7,16,23-24H,8-15,17,19H2,(H,32,37)(H,33,34,38);2-8,15,22H,9-14,16,18H2,1H3,(H,30,35)(H,31,32,36);2,4-5,7,11-13,16,23H,3,6,8-10,14,17H2,1H3;2,4-5,7-8,12,15-16,23H,3,6,9-11,13,17H2,1H3;3-10,13-15,17H,11-12,16H2,1-2H3,(H2,28,33)(H,30,34)(H2,29,31,35);3-11,14-15,17H,12-13,16H2,1-2H3,(H2,28,33)(H,30,34)(H2,29,31,35);3-10,13-15,18H,11-12,17H2,1-2H3,(H,30,33)(H2,29,31,34);3-11,14-15,18H,12-13,17H2,1-2H3,(H,30,33)(H2,29,31,34)/t;;2*23-;2*17-;2*18-/m..111111/s1.
What are the key properties of 3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile?
3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile has a molecular weight of 3958.81 g/mol, XLogP of 32.60, 47 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[(3-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-carbamoylphenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[2-(4-cyanoanilino)-2-oxoethoxy]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[(1R)-1-[(3-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;3-[(1R)-1-[(4-cyanophenyl)carbamoylamino]ethyl]-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-6-carbonitrile;2-[(2R)-2-[3-[2-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetyl]phenyl]pyrrolidine-1-carbonyl]imidazo[1,2-a]pyridine-7-carbonitrile is sourced from PubChem (CID 157199801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).