3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one

C24H29ClN4O — CID 134130846

IUPAC3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN4O/c1-19-26-23-8-4-3-7-22(23)24(30)29(19)14-6-2-5-13-27-15-17-28(18-16-27)21-11-9-20(25)10-12-21/h3-4,7-12H,2,5-6,13-18H2,1H3
InChIKeyPOPGMXCMNWFNGG-UHFFFAOYSA-N
MW424.98 g/mol
LogP4.35
Rot. Bonds7

About 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one

3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one (PubChem CID 134130846) has the molecular formula C24H29ClN4O and a molecular weight of 424.98 g/mol. Its IUPAC name is 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one
PubChem CID134130846
Molecular FormulaC24H29ClN4O
Molecular Weight424.98 g/mol
Exact Mass424.20
IUPAC Name3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN4O/c1-19-26-23-8-4-3-7-22(23)24(30)29(19)14-6-2-5-13-27-15-17-28(18-16-27)21-11-9-20(25)10-12-21/h3-4,7-12H,2,5-6,13-18H2,1H3
InChIKeyPOPGMXCMNWFNGG-UHFFFAOYSA-N
XLogP4.35
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one (CID 134130846) is 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1CCCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one?
The InChIKey is POPGMXCMNWFNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O/c1-19-26-23-8-4-3-7-22(23)24(30)29(19)14-6-2-5-13-27-15-17-28(18-16-27)21-11-9-20(25)10-12-21/h3-4,7-12H,2,5-6,13-18H2,1H3.
What are the key properties of 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one?
3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one has a molecular weight of 424.98 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 134130846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).