N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide

C39H42N6O3 — CID 69422863

IUPACN-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide
SMILESO=C(NCCCCCO)c1ccc2c(c1)CN(c1ccccc1)C(c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)=N2
InChIInChI=1S/C39H42N6O3/c46-24-8-2-7-21-40-38(47)30-17-18-34-31(25-30)27-44(32-9-3-1-4-10-32)37(41-34)29-15-13-28(14-16-29)26-43-22-19-33(20-23-43)45-36-12-6-5-11-35(36)42-39(45)48/h1,3-6,9-18,25,33,46H,2,7-8,19-24,26-27H2,(H,40,47)(H,42,48)
InChIKeyRBXSUVWOVBLSSV-UHFFFAOYSA-N
MW642.80 g/mol
LogP6.16
Rot. Bonds11

About N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide

N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide (PubChem CID 69422863) has the molecular formula C39H42N6O3 and a molecular weight of 642.80 g/mol. Its IUPAC name is N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide
PubChem CID69422863
Molecular FormulaC39H42N6O3
Molecular Weight642.80 g/mol
Exact Mass642.33
IUPAC NameN-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide
SMILESO=C(NCCCCCO)c1ccc2c(c1)CN(c1ccccc1)C(c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)=N2
InChIInChI=1S/C39H42N6O3/c46-24-8-2-7-21-40-38(47)30-17-18-34-31(25-30)27-44(32-9-3-1-4-10-32)37(41-34)29-15-13-28(14-16-29)26-43-22-19-33(20-23-43)45-36-12-6-5-11-35(36)42-39(45)48/h1,3-6,9-18,25,33,46H,2,7-8,19-24,26-27H2,(H,40,47)(H,42,48)
InChIKeyRBXSUVWOVBLSSV-UHFFFAOYSA-N
XLogP6.16
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide with MolForge

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Related Compounds

2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid
CID 69419544
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-(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
3-[1-[[4-[2-phenyl-6-(trifluoromethyl)-4H-quinazolin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 69418021
N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
CID 58864932
3,4-dichloro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 25105699
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-(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
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-fluoro-4-methyl-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 53300658

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide?
The IUPAC name of 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) is N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide.
What is the SMILES notation for N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide?
The canonical SMILES for N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide is O=C(NCCCCCO)c1ccc2c(c1)CN(c1ccccc1)C(c1ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc1)=N2.
What is the InChIKey of N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide?
The InChIKey is RBXSUVWOVBLSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O3/c46-24-8-2-7-21-40-38(47)30-17-18-34-31(25-30)27-44(32-9-3-1-4-10-32)37(41-34)29-15-13-28(14-16-29)26-43-22-19-33(20-23-43)45-36-12-6-5-11-35(36)42-39(45)48/h1,3-6,9-18,25,33,46H,2,7-8,19-24,26-27H2,(H,40,47)(H,42,48).
What are the key properties of N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide?
N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide has a molecular weight of 642.80 g/mol, XLogP of 6.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxypentyl)-2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxamide is sourced from PubChem (CID 69422863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).