(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate

C23H27N3O5S — CID 55505577

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCCC(C(=O)OCc1cc(=O)n2cc(C)ccc2n1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H27N3O5S/c1-14-7-8-19-24-15(11-20(27)25(19)12-14)13-31-23(30)18(9-10-32-2)26-21(28)16-5-3-4-6-17(16)22(26)29/h7-8,11-12,16-18H,3-6,9-10,13H2,1-2H3
InChIKeyTXPMQWWOTGHAOX-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.34
Rot. Bonds7

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 55505577) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID55505577
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCCC(C(=O)OCc1cc(=O)n2cc(C)ccc2n1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H27N3O5S/c1-14-7-8-19-24-15(11-20(27)25(19)12-14)13-31-23(30)18(9-10-32-2)26-21(28)16-5-3-4-6-17(16)22(26)29/h7-8,11-12,16-18H,3-6,9-10,13H2,1-2H3
InChIKeyTXPMQWWOTGHAOX-UHFFFAOYSA-N
XLogP2.34
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate (CID 55505577) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate is CSCCC(C(=O)OCc1cc(=O)n2cc(C)ccc2n1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is TXPMQWWOTGHAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-14-7-8-19-24-15(11-20(27)25(19)12-14)13-31-23(30)18(9-10-32-2)26-21(28)16-5-3-4-6-17(16)22(26)29/h7-8,11-12,16-18H,3-6,9-10,13H2,1-2H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 457.55 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 55505577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).