2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide

C32H27N5O2 — CID 58190867

IUPAC2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(C[C@H](NC(=O)c2ccc3nc(-c4cc5ccccc5cn4)[nH]c3c2)C(=O)CC2=NC=CC2)cc1
InChIInChI=1S/C32H27N5O2/c1-20-8-10-21(11-9-20)15-28(30(38)18-25-7-4-14-33-25)37-32(39)23-12-13-26-27(17-23)36-31(35-26)29-16-22-5-2-3-6-24(22)19-34-29/h2-6,8-14,16-17,19,28H,7,15,18H2,1H3,(H,35,36)(H,37,39)/t28-/m0/s1
InChIKeyVOQDVGANJIZRGZ-NDEPHWFRSA-N
MW513.60 g/mol
LogP5.75
Rot. Bonds8

About 2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide

2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 58190867) has the molecular formula C32H27N5O2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID58190867
Molecular FormulaC32H27N5O2
Molecular Weight513.60 g/mol
Exact Mass513.22
IUPAC Name2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(C[C@H](NC(=O)c2ccc3nc(-c4cc5ccccc5cn4)[nH]c3c2)C(=O)CC2=NC=CC2)cc1
InChIInChI=1S/C32H27N5O2/c1-20-8-10-21(11-9-20)15-28(30(38)18-25-7-4-14-33-25)37-32(39)23-12-13-26-27(17-23)36-31(35-26)29-16-22-5-2-3-6-24(22)19-34-29/h2-6,8-14,16-17,19,28H,7,15,18H2,1H3,(H,35,36)(H,37,39)/t28-/m0/s1
InChIKeyVOQDVGANJIZRGZ-NDEPHWFRSA-N
XLogP5.75
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(2S)-3-(3-chlorophenyl)-1-(1H-imidazol-2-ylamino)-1-oxopropan-2-yl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
CID 58026571
N-[1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685990
N-(1H-imidazol-2-yl)-2-[1-(2-isoquinolin-3-yl-3H-benzimidazol-5-yl)ethenylamino]-3-(4-phenylphenyl)propanamide
CID 67891528
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
N-[2-(2-fluorophenyl)-3-(1H-imidazol-2-ylamino)-3-oxopropyl]-2-isoquinolin-3-yl-3H-benzimidazole-5-carboxamide
CID 11857919
N-[1-amino-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685953
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
2-[[2-[2-(methylamino)pyrimidin-4-yl]-3H-benzimidazole-5-carbonyl]amino]-3-(N-phenylanilino)propanoic acid
CID 68948081
N-[(2S)-1-oxo-3-phenyl-1-(2H-triazol-4-ylmethylamino)propan-2-yl]naphthalene-2-carboxamide
CID 134943953

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 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) is 2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide is Cc1ccc(C[C@H](NC(=O)c2ccc3nc(-c4cc5ccccc5cn4)[nH]c3c2)C(=O)CC2=NC=CC2)cc1.
What is the InChIKey of 2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is VOQDVGANJIZRGZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H27N5O2/c1-20-8-10-21(11-9-20)15-28(30(38)18-25-7-4-14-33-25)37-32(39)23-12-13-26-27(17-23)36-31(35-26)29-16-22-5-2-3-6-24(22)19-34-29/h2-6,8-14,16-17,19,28H,7,15,18H2,1H3,(H,35,36)(H,37,39)/t28-/m0/s1.
What are the key properties of 2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide?
2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-3-yl-N-[(2S)-1-(4-methylphenyl)-3-oxo-4-(3H-pyrrol-2-yl)butan-2-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58190867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).