(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate

C22H19N3O5 — CID 8520977

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2nc(COC(=O)CCCN3C(=O)c4ccccc4C3=O)cc(=O)n2c1
InChIInChI=1S/C22H19N3O5/c1-14-8-9-18-23-15(11-19(26)25(18)12-14)13-30-20(27)7-4-10-24-21(28)16-5-2-3-6-17(16)22(24)29/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3
InChIKeyZCNCQYNWNPDSFM-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.12
Rot. Bonds6

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 8520977) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID8520977
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2nc(COC(=O)CCCN3C(=O)c4ccccc4C3=O)cc(=O)n2c1
InChIInChI=1S/C22H19N3O5/c1-14-8-9-18-23-15(11-19(26)25(18)12-14)13-30-20(27)7-4-10-24-21(28)16-5-2-3-6-17(16)22(24)29/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3
InChIKeyZCNCQYNWNPDSFM-UHFFFAOYSA-N
XLogP2.12
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 8520977) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate is Cc1ccc2nc(COC(=O)CCCN3C(=O)c4ccccc4C3=O)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is ZCNCQYNWNPDSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-14-8-9-18-23-15(11-19(26)25(18)12-14)13-30-20(27)7-4-10-24-21(28)16-5-2-3-6-17(16)22(24)29/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 405.41 g/mol, XLogP of 2.12, 6 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 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 8520977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).