3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one

C25H31N3O — CID 158652888

IUPAC3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one
SMILESCN1C(=O)N(C2CCCN2C2CCCCC2)C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H31N3O/c1-26-22-16-9-8-15-21(22)24(19-11-4-2-5-12-19)28(25(26)29)23-17-10-18-27(23)20-13-6-3-7-14-20/h2,4-5,8-9,11-12,15-16,20,23-24H,3,6-7,10,13-14,17-18H2,1H3
InChIKeyIBTPAJCPJMOBHQ-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.40
Rot. Bonds3

About 3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one

3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one (PubChem CID 158652888) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one.

Molecular Properties

Compound Name3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one
PubChem CID158652888
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one
SMILESCN1C(=O)N(C2CCCN2C2CCCCC2)C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H31N3O/c1-26-22-16-9-8-15-21(22)24(19-11-4-2-5-12-19)28(25(26)29)23-17-10-18-27(23)20-13-6-3-7-14-20/h2,4-5,8-9,11-12,15-16,20,23-24H,3,6-7,10,13-14,17-18H2,1H3
InChIKeyIBTPAJCPJMOBHQ-UHFFFAOYSA-N
XLogP5.40
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one?
The IUPAC name of 3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one (CID 158652888) is 3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one.
What is the SMILES notation for 3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one?
The canonical SMILES for 3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one is CN1C(=O)N(C2CCCN2C2CCCCC2)C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one?
The InChIKey is IBTPAJCPJMOBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-26-22-16-9-8-15-21(22)24(19-11-4-2-5-12-19)28(25(26)29)23-17-10-18-27(23)20-13-6-3-7-14-20/h2,4-5,8-9,11-12,15-16,20,23-24H,3,6-7,10,13-14,17-18H2,1H3.
What are the key properties of 3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one?
3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one has a molecular weight of 389.54 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylpyrrolidin-2-yl)-1-methyl-4-phenyl-4H-quinazolin-2-one is sourced from PubChem (CID 158652888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).