N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

C38H38N10O7S2 — CID 90000269

IUPACN-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CC[C@H](COc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5cn6ccncc6n5)c4C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C38H38N10O7S2/c1-45(2)16-14-26(23-55-27-8-4-3-5-9-27)40-31-12-11-28(19-33(31)48(51)52)57(53,54)44-37(50)32-24-56-38(41-32)47-17-13-25-7-6-10-29(30(25)21-47)36(49)43-34-22-46-18-15-39-20-35(46)42-34/h3-12,15,18-20,22,24,26,40H,13-14,16-17,21,23H2,1-2H3,(H,43,49)(H,44,50)/t26-/m1/s1
InChIKeyYTJQRINNKPZZTC-AREMUKBSSA-N
MW810.92 g/mol
LogP4.84
Rot. Bonds15

About N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 90000269) has the molecular formula C38H38N10O7S2 and a molecular weight of 810.92 g/mol. Its IUPAC name is N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID90000269
Molecular FormulaC38H38N10O7S2
Molecular Weight810.92 g/mol
Exact Mass810.24
IUPAC NameN-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CC[C@H](COc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5cn6ccncc6n5)c4C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C38H38N10O7S2/c1-45(2)16-14-26(23-55-27-8-4-3-5-9-27)40-31-12-11-28(19-33(31)48(51)52)57(53,54)44-37(50)32-24-56-38(41-32)47-17-13-25-7-6-10-29(30(25)21-47)36(49)43-34-22-46-18-15-39-20-35(46)42-34/h3-12,15,18-20,22,24,26,40H,13-14,16-17,21,23H2,1-2H3,(H,43,49)(H,44,50)/t26-/m1/s1
InChIKeyYTJQRINNKPZZTC-AREMUKBSSA-N
XLogP4.84
TPSA206.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.92
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide 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 N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (CID 90000269) is N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is CN(C)CC[C@H](COc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5cn6ccncc6n5)c4C3)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is YTJQRINNKPZZTC-AREMUKBSSA-N. The full InChI is InChI=1S/C38H38N10O7S2/c1-45(2)16-14-26(23-55-27-8-4-3-5-9-27)40-31-12-11-28(19-33(31)48(51)52)57(53,54)44-37(50)32-24-56-38(41-32)47-17-13-25-7-6-10-29(30(25)21-47)36(49)43-34-22-46-18-15-39-20-35(46)42-34/h3-12,15,18-20,22,24,26,40H,13-14,16-17,21,23H2,1-2H3,(H,43,49)(H,44,50)/t26-/m1/s1.
What are the key properties of N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 810.92 g/mol, XLogP of 4.84, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-4-(dimethylamino)-1-phenoxybutan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90000269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).