3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C33H32N6O — CID 69418423

IUPAC3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESNc1ccc2c(c1)=CN(c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)C(c1ccccc1)N=2
InChIInChI=1S/C33H32N6O/c34-26-12-15-29-25(20-26)22-38(32(35-29)24-6-2-1-3-7-24)27-13-10-23(11-14-27)21-37-18-16-28(17-19-37)39-31-9-5-4-8-30(31)36-33(39)40/h1-15,20,22,28,32H,16-19,21,34H2,(H,36,40)
InChIKeyBZOANRLYSLDGCQ-UHFFFAOYSA-N
MW528.66 g/mol
LogP4.33
Rot. Bonds5

About 3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 69418423) has the molecular formula C33H32N6O and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID69418423
Molecular FormulaC33H32N6O
Molecular Weight528.66 g/mol
Exact Mass528.26
IUPAC Name3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESNc1ccc2c(c1)=CN(c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)C(c1ccccc1)N=2
InChIInChI=1S/C33H32N6O/c34-26-12-15-29-25(20-26)22-38(32(35-29)24-6-2-1-3-7-24)27-13-10-23(11-14-27)21-37-18-16-28(17-19-37)39-31-9-5-4-8-30(31)36-33(39)40/h1-15,20,22,28,32H,16-19,21,34H2,(H,36,40)
InChIKeyBZOANRLYSLDGCQ-UHFFFAOYSA-N
XLogP4.33
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[[4-(6-chloro-2-phenyl-4H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 69419923
3-[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 141215819
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
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-benzylpiperidin-4-yl)-5-fluoro-1H-benzimidazol-2-one
CID 139785932
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-(6-oxo-2-phenyl-1H-pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10152003
3-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126769361
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
3-[1-(2,2-difluoro-3-phenylpropyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 102281870
3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 69418021
2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid
CID 69419544

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 69418423) is 3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Nc1ccc2c(c1)=CN(c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)C(c1ccccc1)N=2.
What is the InChIKey of 3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is BZOANRLYSLDGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O/c34-26-12-15-29-25(20-26)22-38(32(35-29)24-6-2-1-3-7-24)27-13-10-23(11-14-27)21-37-18-16-28(17-19-37)39-31-9-5-4-8-30(31)36-33(39)40/h1-15,20,22,28,32H,16-19,21,34H2,(H,36,40).
What are the key properties of 3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 528.66 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(6-amino-2-phenyl-2H-quinazolin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 69418423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).