2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide

C30H31N7O2 — CID 135553249

IUPAC2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide
SMILESCc1cc(/C(N)=N/CCc2ccncc2)cc2[nH]c(-c3c(NC(CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C30H31N7O2/c1-19-15-22(28(31)33-13-9-20-7-11-32-12-8-20)17-25-27(19)37-29(36-25)26-24(10-14-34-30(26)39)35-23(18-38)16-21-5-3-2-4-6-21/h2-8,10-12,14-15,17,23,38H,9,13,16,18H2,1H3,(H2,31,33)(H,36,37)(H2,34,35,39)
InChIKeyUYGQZEPZSRBNNE-UHFFFAOYSA-N
MW521.63 g/mol
LogP3.59
Rot. Bonds10

About 2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide

2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide (PubChem CID 135553249) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide
PubChem CID135553249
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide
SMILESCc1cc(/C(N)=N/CCc2ccncc2)cc2[nH]c(-c3c(NC(CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C30H31N7O2/c1-19-15-22(28(31)33-13-9-20-7-11-32-12-8-20)17-25-27(19)37-29(36-25)26-24(10-14-34-30(26)39)35-23(18-38)16-21-5-3-2-4-6-21/h2-8,10-12,14-15,17,23,38H,9,13,16,18H2,1H3,(H2,31,33)(H,36,37)(H2,34,35,39)
InChIKeyUYGQZEPZSRBNNE-UHFFFAOYSA-N
XLogP3.59
TPSA145.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide 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 2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide (CID 135553249) is 2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide is Cc1cc(/C(N)=N/CCc2ccncc2)cc2[nH]c(-c3c(NC(CO)Cc4ccccc4)cc[nH]c3=O)nc12.
What is the InChIKey of 2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide?
The InChIKey is UYGQZEPZSRBNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-19-15-22(28(31)33-13-9-20-7-11-32-12-8-20)17-25-27(19)37-29(36-25)26-24(10-14-34-30(26)39)35-23(18-38)16-21-5-3-2-4-6-21/h2-8,10-12,14-15,17,23,38H,9,13,16,18H2,1H3,(H2,31,33)(H,36,37)(H2,34,35,39).
What are the key properties of 2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide?
2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide has a molecular weight of 521.63 g/mol, XLogP of 3.59, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135553249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).