2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid

C34H31N5O3 — CID 69419544

IUPAC2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(c1ccccc1)C(c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)=N2
InChIInChI=1S/C34H31N5O3/c40-33(41)25-14-15-29-26(20-25)22-38(27-6-2-1-3-7-27)32(35-29)24-12-10-23(11-13-24)21-37-18-16-28(17-19-37)39-31-9-5-4-8-30(31)36-34(39)42/h1-15,20,28H,16-19,21-22H2,(H,36,42)(H,40,41)
InChIKeyHGUVBEHNXYLIEU-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.96
Rot. Bonds6

About 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid

2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid (PubChem CID 69419544) has the molecular formula C34H31N5O3 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid
PubChem CID69419544
Molecular FormulaC34H31N5O3
Molecular Weight557.65 g/mol
Exact Mass557.24
IUPAC Name2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(c1ccccc1)C(c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)=N2
InChIInChI=1S/C34H31N5O3/c40-33(41)25-14-15-29-26(20-25)22-38(27-6-2-1-3-7-27)32(35-29)24-12-10-23(11-13-24)21-37-18-16-28(17-19-37)39-31-9-5-4-8-30(31)36-34(39)42/h1-15,20,28H,16-19,21-22H2,(H,36,42)(H,40,41)
InChIKeyHGUVBEHNXYLIEU-UHFFFAOYSA-N
XLogP5.96
TPSA93.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[1-[[4-(6,7-dichloro-3-phenyl-4H-quinazolin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 69419499
3-[1-[[4-(6-chloro-2-phenyl-4H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 69419923
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide
CID 69420207
3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 69418021
3-[1-[[4-(6-oxo-2-phenyl-1H-pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10152003
3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11273535
3-[1-[[4-[5-(hydroxymethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10174542
3-[1-[[4-(3-oxo-6-phenyl-2H-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58853495
1-[3-amino-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2-pyridinyl]-3-methylurea
CID 142961669
3-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-7-methyl-2-phenyl-4H-quinazoline-6-carboxamide
CID 69410549
2-(methylamino)-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile
CID 11237628

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid?
The IUPAC name of 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid (CID 69419544) is 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(c1)CN(c1ccccc1)C(c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)=N2.
What is the InChIKey of 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid?
The InChIKey is HGUVBEHNXYLIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O3/c40-33(41)25-14-15-29-26(20-25)22-38(27-6-2-1-3-7-27)32(35-29)24-12-10-23(11-13-24)21-37-18-16-28(17-19-37)39-31-9-5-4-8-30(31)36-34(39)42/h1-15,20,28H,16-19,21-22H2,(H,36,42)(H,40,41).
What are the key properties of 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid?
2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid has a molecular weight of 557.65 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid is sourced from PubChem (CID 69419544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).