N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide

C29H22ClN7O2 — CID 58026571

IUPACN-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@@H](Cc1cccc(Cl)c1)C(=O)Nc1ncc[nH]1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=1S/C29H22ClN7O2/c30-21-7-3-4-17(12-21)13-25(28(39)37-29-31-10-11-32-29)36-27(38)19-8-9-22-23(15-19)35-26(34-22)24-14-18-5-1-2-6-20(18)16-33-24/h1-12,14-16,25H,13H2,(H,34,35)(H,36,38)(H2,31,32,37,39)/t25-/m0/s1
InChIKeyOAOHVGILCSWUGN-VWLOTQADSA-N
MW536.00 g/mol
LogP5.13
Rot. Bonds7

About N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide

N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide (PubChem CID 58026571) has the molecular formula C29H22ClN7O2 and a molecular weight of 536.00 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
PubChem CID58026571
Molecular FormulaC29H22ClN7O2
Molecular Weight536.00 g/mol
Exact Mass535.15
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@@H](Cc1cccc(Cl)c1)C(=O)Nc1ncc[nH]1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=1S/C29H22ClN7O2/c30-21-7-3-4-17(12-21)13-25(28(39)37-29-31-10-11-32-29)36-27(38)19-8-9-22-23(15-19)35-26(34-22)24-14-18-5-1-2-6-20(18)16-33-24/h1-12,14-16,25H,13H2,(H,34,35)(H,36,38)(H2,31,32,37,39)/t25-/m0/s1
InChIKeyOAOHVGILCSWUGN-VWLOTQADSA-N
XLogP5.13
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.00
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide
CID 67891528
N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
CID 11857919
2-isoquinolin-3-yl-N-[(2S)-3-oxo-1-phenyl-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide
CID 58190969
N-[(2S)-1-(2-chlorophenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
CID 58190781
2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide
CID 58190867
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-2-isoquinolin-3-yl-1H-benzimidazole-4-carboxamide
CID 58724504
2-isoquinolin-3-yl-N-[3-oxo-2-phenyl-3-(pyridin-2-ylamino)propyl]-3H-benzimidazole-5-carboxamide
CID 11857688
2-isoquinolin-3-yl-N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-3H-benzimidazole-5-carboxamide;N-(3-methyl-1,2-dihydroimidazol-2-yl)formamide
CID 143293859
2-(3-chlorophenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 58156336
N-[1-amino-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685953
6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide
CID 71540035
N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropan-2-yl]-2H-benzotriazole-5-carboxamide
CID 6723713

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide (CID 58026571) is N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide is O=C(N[C@@H](Cc1cccc(Cl)c1)C(=O)Nc1ncc[nH]1)c1ccc2nc(-c3cc4ccccc4cn3)[nH]c2c1.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?
The InChIKey is OAOHVGILCSWUGN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H22ClN7O2/c30-21-7-3-4-17(12-21)13-25(28(39)37-29-31-10-11-32-29)36-27(38)19-8-9-22-23(15-19)35-26(34-22)24-14-18-5-1-2-6-20(18)16-33-24/h1-12,14-16,25H,13H2,(H,34,35)(H,36,38)(H2,31,32,37,39)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide?
N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 536.00 g/mol, XLogP of 5.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58026571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).