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

C31H31N7O2 — CID 142880993

IUPAC2-[4-[(2-benzyl-3-hydroxypropylidene)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(/N=C/C(CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C31H31N7O2/c1-20-15-24(29(32)34-13-9-21-7-11-33-12-8-21)17-26-28(20)38-30(37-26)27-25(10-14-35-31(27)40)36-18-23(19-39)16-22-5-3-2-4-6-22/h2-8,10-12,14-15,17-18,23,39H,9,13,16,19H2,1H3,(H2,32,34)(H,35,40)(H,37,38)/b36-18+
InChIKeyOSXQVCLJCGTOLH-IZYHBKOJSA-N
MW533.64 g/mol
LogP4.12
Rot. Bonds10

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

2-[4-[(2-benzyl-3-hydroxypropylidene)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide (PubChem CID 142880993) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-[4-[(2-benzyl-3-hydroxypropylidene)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[(2-benzyl-3-hydroxypropylidene)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide
PubChem CID142880993
Molecular FormulaC31H31N7O2
Molecular Weight533.64 g/mol
Exact Mass533.25
IUPAC Name2-[4-[(2-benzyl-3-hydroxypropylidene)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(/N=C/C(CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C31H31N7O2/c1-20-15-24(29(32)34-13-9-21-7-11-33-12-8-21)17-26-28(20)38-30(37-26)27-25(10-14-35-31(27)40)36-18-23(19-39)16-22-5-3-2-4-6-22/h2-8,10-12,14-15,17-18,23,39H,9,13,16,19H2,1H3,(H2,32,34)(H,35,40)(H,37,38)/b36-18+
InChIKeyOSXQVCLJCGTOLH-IZYHBKOJSA-N
XLogP4.12
TPSA145.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-benzyl-3-hydroxypropylidene)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-[(2-benzyl-3-hydroxypropylidene)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide (CID 142880993) is 2-[4-[(2-benzyl-3-hydroxypropylidene)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-[(2-benzyl-3-hydroxypropylidene)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-[(2-benzyl-3-hydroxypropylidene)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(/N=C/C(CO)Cc4ccccc4)cc[nH]c3=O)nc12.
What is the InChIKey of 2-[4-[(2-benzyl-3-hydroxypropylidene)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide?
The InChIKey is OSXQVCLJCGTOLH-IZYHBKOJSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-20-15-24(29(32)34-13-9-21-7-11-33-12-8-21)17-26-28(20)38-30(37-26)27-25(10-14-35-31(27)40)36-18-23(19-39)16-22-5-3-2-4-6-22/h2-8,10-12,14-15,17-18,23,39H,9,13,16,19H2,1H3,(H2,32,34)(H,35,40)(H,37,38)/b36-18+.
What are the key properties of 2-[4-[(2-benzyl-3-hydroxypropylidene)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide?
2-[4-[(2-benzyl-3-hydroxypropylidene)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide has a molecular weight of 533.64 g/mol, XLogP of 4.12, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-benzyl-3-hydroxypropylidene)amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-N'-(2-pyridin-4-ylethyl)-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 142880993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).