(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H23N3O5S — CID 16565485

IUPAC(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C22H23N3O5S/c1-15-5-7-18(8-6-15)31(28,29)25-10-3-4-19(25)22(27)30-14-17-13-21(26)24-11-9-16(2)12-20(24)23-17/h5-9,11-13,19H,3-4,10,14H2,1-2H3/t19-/m0/s1
InChIKeyAMRDGRYLWJDCCJ-IBGZPJMESA-N
MW441.51 g/mol
LogP2.21
Rot. Bonds5

About (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 16565485) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID16565485
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C22H23N3O5S/c1-15-5-7-18(8-6-15)31(28,29)25-10-3-4-19(25)22(27)30-14-17-13-21(26)24-11-9-16(2)12-20(24)23-17/h5-9,11-13,19H,3-4,10,14H2,1-2H3/t19-/m0/s1
InChIKeyAMRDGRYLWJDCCJ-IBGZPJMESA-N
XLogP2.21
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 ≤ 52.21
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 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 45352389
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate
CID 16605331
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
(7-methyl-2-oxochromen-4-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2482740
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569458
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18089260
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55477076
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 16565485) is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1.
What is the InChIKey of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is AMRDGRYLWJDCCJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-15-5-7-18(8-6-15)31(28,29)25-10-3-4-19(25)22(27)30-14-17-13-21(26)24-11-9-16(2)12-20(24)23-17/h5-9,11-13,19H,3-4,10,14H2,1-2H3/t19-/m0/s1.
What are the key properties of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 16565485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).