(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C20H19N3O5 — CID 7545832

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCc1ccc2nc(COC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc(=O)n2c1
InChIInChI=1S/C20H19N3O5/c1-12-6-7-16-21-13(8-17(24)22(16)9-12)11-28-18(25)10-23-19(26)14-4-2-3-5-15(14)20(23)27/h2-3,6-9,14-15H,4-5,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyOKOFIGHBOSVBOJ-GJZGRUSLSA-N
MW381.39 g/mol
LogP1.00
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 7545832) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID7545832
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCc1ccc2nc(COC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc(=O)n2c1
InChIInChI=1S/C20H19N3O5/c1-12-6-7-16-21-13(8-17(24)22(16)9-12)11-28-18(25)10-23-19(26)14-4-2-3-5-15(14)20(23)27/h2-3,6-9,14-15H,4-5,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyOKOFIGHBOSVBOJ-GJZGRUSLSA-N
XLogP1.00
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 7545832) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is Cc1ccc2nc(COC(=O)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is OKOFIGHBOSVBOJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12-6-7-16-21-13(8-17(24)22(16)9-12)11-28-18(25)10-23-19(26)14-4-2-3-5-15(14)20(23)27/h2-3,6-9,14-15H,4-5,10-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 381.39 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 7545832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).