3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide

C35H34N6O — CID 69410549

IUPAC3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide
SMILESCc1cc2c(cc1C(N)=O)CN(c1ccc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cc1)C(c1ccccc1)=N2
InChIInChI=1S/C35H34N6O/c1-23-19-32-27(20-29(23)33(36)42)22-41(35(39-32)26-7-3-2-4-8-26)28-13-11-24(12-14-28)21-40-17-15-25(16-18-40)34-37-30-9-5-6-10-31(30)38-34/h2-14,19-20,25H,15-18,21-22H2,1H3,(H2,36,42)(H,37,38)
InChIKeyLECTYTIIXZNNPO-UHFFFAOYSA-N
MW554.70 g/mol
LogP6.45
Rot. Bonds6

About 3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide

3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide (PubChem CID 69410549) has the molecular formula C35H34N6O and a molecular weight of 554.70 g/mol. Its IUPAC name is 3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide.

Molecular Properties

Compound Name3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide
PubChem CID69410549
Molecular FormulaC35H34N6O
Molecular Weight554.70 g/mol
Exact Mass554.28
IUPAC Name3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide
SMILESCc1cc2c(cc1C(N)=O)CN(c1ccc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cc1)C(c1ccccc1)=N2
InChIInChI=1S/C35H34N6O/c1-23-19-32-27(20-29(23)33(36)42)22-41(35(39-32)26-7-3-2-4-8-26)28-13-11-24(12-14-28)21-40-17-15-25(16-18-40)34-37-30-9-5-6-10-31(30)38-34/h2-14,19-20,25H,15-18,21-22H2,1H3,(H2,36,42)(H,37,38)
InChIKeyLECTYTIIXZNNPO-UHFFFAOYSA-N
XLogP6.45
TPSA90.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline
CID 51049790
4-[[3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 75131931
2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid
CID 69419544
2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-6-methoxy-3-phenylquinoxaline
CID 51049798
2-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazole
CID 135290527
2-[1-[(4-phenylphenyl)methyl]azetidin-3-yl]-1H-benzimidazole
CID 166392326
3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 69418021
N-[2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxalin-6-yl]methanesulfonamide
CID 10312197
2-[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
CID 51137873
2-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 75615115
N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide
CID 69422863
2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 51137111

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide?
The IUPAC name of 3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide (CID 69410549) is 3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide.
What is the SMILES notation for 3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide?
The canonical SMILES for 3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide is Cc1cc2c(cc1C(N)=O)CN(c1ccc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cc1)C(c1ccccc1)=N2.
What is the InChIKey of 3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide?
The InChIKey is LECTYTIIXZNNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O/c1-23-19-32-27(20-29(23)33(36)42)22-41(35(39-32)26-7-3-2-4-8-26)28-13-11-24(12-14-28)21-40-17-15-25(16-18-40)34-37-30-9-5-6-10-31(30)38-34/h2-14,19-20,25H,15-18,21-22H2,1H3,(H2,36,42)(H,37,38).
What are the key properties of 3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide?
3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide is sourced from PubChem (CID 69410549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).