(E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide

C37H34N6O3 — CID 168810820

IUPAC(E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIInChI=1S/C37H34N6O3/c1-2-6-34(44)39-27-13-14-32-33(21-27)43(37(46)41-32)28-16-19-42(20-17-28)23-24-9-11-26(12-10-24)35-29(25-7-4-3-5-8-25)22-30-31(40-35)15-18-38-36(30)45/h2-15,18,21-22,28H,16-17,19-20,23H2,1H3,(H,38,45)(H,39,44)(H,41,46)/b6-2+
InChIKeyPBGKULRBBPQRGH-QHHAFSJGSA-N
MW610.72 g/mol
LogP6.25
Rot. Bonds7

About (E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide

(E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide (PubChem CID 168810820) has the molecular formula C37H34N6O3 and a molecular weight of 610.72 g/mol. Its IUPAC name is (E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide
PubChem CID168810820
Molecular FormulaC37H34N6O3
Molecular Weight610.72 g/mol
Exact Mass610.27
IUPAC Name(E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
InChIInChI=1S/C37H34N6O3/c1-2-6-34(44)39-27-13-14-32-33(21-27)43(37(46)41-32)28-16-19-42(20-17-28)23-24-9-11-26(12-10-24)35-29(25-7-4-3-5-8-25)22-30-31(40-35)15-18-38-36(30)45/h2-15,18,21-22,28H,16-17,19-20,23H2,1H3,(H,38,45)(H,39,44)(H,41,46)/b6-2+
InChIKeyPBGKULRBBPQRGH-QHHAFSJGSA-N
XLogP6.25
TPSA115.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide 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 (E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide?
The IUPAC name of (E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide (CID 168810820) is (E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide is C/C=C/C(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1.
What is the InChIKey of (E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide?
The InChIKey is PBGKULRBBPQRGH-QHHAFSJGSA-N. The full InChI is InChI=1S/C37H34N6O3/c1-2-6-34(44)39-27-13-14-32-33(21-27)43(37(46)41-32)28-16-19-42(20-17-28)23-24-9-11-26(12-10-24)35-29(25-7-4-3-5-8-25)22-30-31(40-35)15-18-38-36(30)45/h2-15,18,21-22,28H,16-17,19-20,23H2,1H3,(H,38,45)(H,39,44)(H,41,46)/b6-2+.
What are the key properties of (E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide?
(E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide has a molecular weight of 610.72 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-5-yl]but-2-enamide is sourced from PubChem (CID 168810820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).