3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one

C30H38N4O2 — CID 42714917

IUPAC3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(C(=O)C2CCCCC2)C(C)C1
InChIInChI=1S/C30H38N4O2/c1-3-27(32-18-19-33(22(2)20-32)29(35)24-14-8-5-9-15-24)28-31-26-17-11-10-16-25(26)30(36)34(28)21-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,22,24,27H,3,5,8-9,14-15,18-21H2,1-2H3
InChIKeyKKHYVCURVQFKOC-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.01
Rot. Bonds6

About 3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one

3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one (PubChem CID 42714917) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one
PubChem CID42714917
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one
SMILESCCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(C(=O)C2CCCCC2)C(C)C1
InChIInChI=1S/C30H38N4O2/c1-3-27(32-18-19-33(22(2)20-32)29(35)24-14-8-5-9-15-24)28-31-26-17-11-10-16-25(26)30(36)34(28)21-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,22,24,27H,3,5,8-9,14-15,18-21H2,1-2H3
InChIKeyKKHYVCURVQFKOC-UHFFFAOYSA-N
XLogP5.01
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-2-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714908
4-[1-(3-benzyl-4-oxoquinazolin-2-yl)propyl]-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42714950
4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42714702
N-tert-butyl-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714703
2-[1-(4-benzoyl-3-methylpiperazin-1-yl)propyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 42714630
3-benzyl-2-[1-[3-[(dimethylamino)methyl]piperidin-1-yl]propyl]quinazolin-4-one
CID 22058093
N-(2,4-dichlorophenyl)-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714708
3-benzyl-2-[1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714912
3-methyl-2-[1-[3-methyl-4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714658
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]propyl]-3-methylquinazolin-4-one
CID 42714662
3-ethyl-2-[1-[4-(3-phenylpropanoyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714780
3-(4-bromophenyl)-2-[1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42719950

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one (CID 42714917) is 3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one is CCC(c1nc2ccccc2c(=O)n1Cc1ccccc1)N1CCN(C(=O)C2CCCCC2)C(C)C1.
What is the InChIKey of 3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one?
The InChIKey is KKHYVCURVQFKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-3-27(32-18-19-33(22(2)20-32)29(35)24-14-8-5-9-15-24)28-31-26-17-11-10-16-25(26)30(36)34(28)21-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,22,24,27H,3,5,8-9,14-15,18-21H2,1-2H3.
What are the key properties of 3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one?
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one has a molecular weight of 486.66 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 42714917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).