(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate

C24H24ClN3O4 — CID 166192420

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)C2)c1
InChIInChI=1S/C24H24ClN3O4/c1-15-8-16(2)10-18(9-15)23(30)27-7-3-4-17(12-27)24(31)32-14-20-11-22(29)28-13-19(25)5-6-21(28)26-20/h5-6,8-11,13,17H,3-4,7,12,14H2,1-2H3
InChIKeyJZNLFDKJAHXLCX-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.56
Rot. Bonds4

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate (PubChem CID 166192420) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate
PubChem CID166192420
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)C2)c1
InChIInChI=1S/C24H24ClN3O4/c1-15-8-16(2)10-18(9-15)23(30)27-7-3-4-17(12-27)24(31)32-14-20-11-22(29)28-13-19(25)5-6-21(28)26-20/h5-6,8-11,13,17H,3-4,7,12,14H2,1-2H3
InChIKeyJZNLFDKJAHXLCX-UHFFFAOYSA-N
XLogP3.56
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate with MolForge

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 51482978
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclobutanecarboxylate
CID 7542435
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 92863276
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 45352389
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 46660704
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569458
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16565486
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-2-hydroxyacetate
CID 166213407
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
CID 18203514

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate (CID 166192420) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate is Cc1cc(C)cc(C(=O)N2CCCC(C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)C2)c1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate?
The InChIKey is JZNLFDKJAHXLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-15-8-16(2)10-18(9-15)23(30)27-7-3-4-17(12-27)24(31)32-14-20-11-22(29)28-13-19(25)5-6-21(28)26-20/h5-6,8-11,13,17H,3-4,7,12,14H2,1-2H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate has a molecular weight of 453.93 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 166192420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).