(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate

C22H22ClN3O5S — CID 43032422

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H22ClN3O5S/c23-17-7-10-20-24-18(13-21(27)26(20)14-17)15-31-22(28)16-5-8-19(9-6-16)32(29,30)25-11-3-1-2-4-12-25/h5-10,13-14H,1-4,11-12,15H2
InChIKeyYXADNPZMJUROLP-UHFFFAOYSA-N
MW475.95 g/mol
LogP3.27
Rot. Bonds5

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 43032422) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID43032422
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H22ClN3O5S/c23-17-7-10-20-24-18(13-21(27)26(20)14-17)15-31-22(28)16-5-8-19(9-6-16)32(29,30)25-11-3-1-2-4-12-25/h5-10,13-14H,1-4,11-12,15H2
InChIKeyYXADNPZMJUROLP-UHFFFAOYSA-N
XLogP3.27
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
CID 18203514
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 45352389
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethoxybenzoate
CID 18199867
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 55404353
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
CID 18102747
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 55390076
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3922240
(5-methyl-1,2-oxazol-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 8937003
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 166333241

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate (CID 43032422) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate is O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is YXADNPZMJUROLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c23-17-7-10-20-24-18(13-21(27)26(20)14-17)15-31-22(28)16-5-8-19(9-6-16)32(29,30)25-11-3-1-2-4-12-25/h5-10,13-14H,1-4,11-12,15H2.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 475.95 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 43032422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).