3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one

C24H27N3O2 — CID 47078514

IUPAC3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one
SMILESCc1ccc(C2CCCN2C(=O)CCCn2cnc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H27N3O2/c1-17-11-12-19(15-18(17)2)22-9-5-14-27(22)23(28)10-6-13-26-16-25-21-8-4-3-7-20(21)24(26)29/h3-4,7-8,11-12,15-16,22H,5-6,9-10,13-14H2,1-2H3
InChIKeyNWGVSFMALXMZSL-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.16
Rot. Bonds5

About 3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one

3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one (PubChem CID 47078514) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one
PubChem CID47078514
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one
SMILESCc1ccc(C2CCCN2C(=O)CCCn2cnc3ccccc3c2=O)cc1C
InChIInChI=1S/C24H27N3O2/c1-17-11-12-19(15-18(17)2)22-9-5-14-27(22)23(28)10-6-13-26-16-25-21-8-4-3-7-20(21)24(26)29/h3-4,7-8,11-12,15-16,22H,5-6,9-10,13-14H2,1-2H3
InChIKeyNWGVSFMALXMZSL-UHFFFAOYSA-N
XLogP4.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one?
The IUPAC name of 3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one (CID 47078514) is 3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one?
The canonical SMILES for 3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one is Cc1ccc(C2CCCN2C(=O)CCCn2cnc3ccccc3c2=O)cc1C.
What is the InChIKey of 3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one?
The InChIKey is NWGVSFMALXMZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17-11-12-19(15-18(17)2)22-9-5-14-27(22)23(28)10-6-13-26-16-25-21-8-4-3-7-20(21)24(26)29/h3-4,7-8,11-12,15-16,22H,5-6,9-10,13-14H2,1-2H3.
What are the key properties of 3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one?
3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one has a molecular weight of 389.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one is sourced from PubChem (CID 47078514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).