1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

C25H27ClN4O3 — CID 66546105

IUPAC1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
SMILESO=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Cl)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C25H27ClN4O3/c26-21-8-7-17(16-30-22-6-2-1-5-19(22)23(31)27-25(30)33)15-20(21)24(32)29-13-9-18(10-14-29)28-11-3-4-12-28/h1-2,5-8,15,18H,3-4,9-14,16H2,(H,27,31,33)
InChIKeyBQDUKQHZNGOSDP-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.09
Rot. Bonds4

About 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione (PubChem CID 66546105) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
PubChem CID66546105
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
SMILESO=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Cl)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C25H27ClN4O3/c26-21-8-7-17(16-30-22-6-2-1-5-19(22)23(31)27-25(30)33)15-20(21)24(32)29-13-9-18(10-14-29)28-11-3-4-12-28/h1-2,5-8,15,18H,3-4,9-14,16H2,(H,27,31,33)
InChIKeyBQDUKQHZNGOSDP-UHFFFAOYSA-N
XLogP3.09
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione (CID 66546105) is 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione is O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Cl)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
The InChIKey is BQDUKQHZNGOSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c26-21-8-7-17(16-30-22-6-2-1-5-19(22)23(31)27-25(30)33)15-20(21)24(32)29-13-9-18(10-14-29)28-11-3-4-12-28/h1-2,5-8,15,18H,3-4,9-14,16H2,(H,27,31,33).
What are the key properties of 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione?
1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione has a molecular weight of 466.97 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 66546105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).