4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide

C21H21ClN4O3 — CID 50828339

IUPAC4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(n3cnc4ccc(Cl)cc4c3=O)CC2)cc1
InChIInChI=1S/C21H21ClN4O3/c1-29-17-5-3-15(4-6-17)24-21(28)25-10-8-16(9-11-25)26-13-23-19-7-2-14(22)12-18(19)20(26)27/h2-7,12-13,16H,8-11H2,1H3,(H,24,28)
InChIKeyNHTQNVAYGHBHMI-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.93
Rot. Bonds3

About 4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide

4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide (PubChem CID 50828339) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
PubChem CID50828339
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(n3cnc4ccc(Cl)cc4c3=O)CC2)cc1
InChIInChI=1S/C21H21ClN4O3/c1-29-17-5-3-15(4-6-17)24-21(28)25-10-8-16(9-11-25)26-13-23-19-7-2-14(22)12-18(19)20(26)27/h2-7,12-13,16H,8-11H2,1H3,(H,24,28)
InChIKeyNHTQNVAYGHBHMI-UHFFFAOYSA-N
XLogP3.93
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide (CID 50828339) is 4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide is COc1ccc(NC(=O)N2CCC(n3cnc4ccc(Cl)cc4c3=O)CC2)cc1.
What is the InChIKey of 4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide?
The InChIKey is NHTQNVAYGHBHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-29-17-5-3-15(4-6-17)24-21(28)25-10-8-16(9-11-25)26-13-23-19-7-2-14(22)12-18(19)20(26)27/h2-7,12-13,16H,8-11H2,1H3,(H,24,28).
What are the key properties of 4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide?
4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-methoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 50828339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).