(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate

C22H23N3O5S — CID 55404353

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H23N3O5S/c26-21-15-18(23-20-10-3-6-13-25(20)21)16-30-22(27)17-8-7-9-19(14-17)31(28,29)24-11-4-1-2-5-12-24/h3,6-10,13-15H,1-2,4-5,11-12,16H2
InChIKeyKBYWPJRFGVKUNT-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.62
Rot. Bonds5

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 55404353) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID55404353
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H23N3O5S/c26-21-15-18(23-20-10-3-6-13-25(20)21)16-30-22(27)17-8-7-9-19(14-17)31(28,29)24-11-4-1-2-5-12-24/h3,6-10,13-15H,1-2,4-5,11-12,16H2
InChIKeyKBYWPJRFGVKUNT-UHFFFAOYSA-N
XLogP2.62
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 43032422
(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
1,3-benzothiazol-2-ylmethyl 3-piperidin-1-ylsulfonylbenzoate
CID 2361437
(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18165731
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477056
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzoylbenzoate
CID 17424407
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9398340
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
(3-phenyl-1,2-oxazol-5-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 55476044
(3-oxobenzo[f]chromen-1-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628448
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3922240

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate (CID 55404353) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate is O=C(OCc1cc(=O)n2ccccc2n1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is KBYWPJRFGVKUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c26-21-15-18(23-20-10-3-6-13-25(20)21)16-30-22(27)17-8-7-9-19(14-17)31(28,29)24-11-4-1-2-5-12-24/h3,6-10,13-15H,1-2,4-5,11-12,16H2.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 441.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 55404353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).