(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

C22H19N3O4 — CID 55495844

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C22H19N3O4/c1-14-7-8-19-23-16(11-20(26)25(19)12-14)13-29-21(27)9-10-24-15(2)17-5-3-4-6-18(17)22(24)28/h3-8,11-12H,2,9-10,13H2,1H3
InChIKeyDWBGFJMZARSADW-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.56
Rot. Bonds5

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (PubChem CID 55495844) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
PubChem CID55495844
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C22H19N3O4/c1-14-7-8-19-23-16(11-20(26)25(19)12-14)13-29-21(27)9-10-24-15(2)17-5-3-4-6-18(17)22(24)28/h3-8,11-12H,2,9-10,13H2,1H3
InChIKeyDWBGFJMZARSADW-UHFFFAOYSA-N
XLogP2.56
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 8588347
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CID 8521234
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(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenyl)acetate
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Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (CID 55495844) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is C=C1c2ccccc2C(=O)N1CCC(=O)OCc1cc(=O)n2cc(C)ccc2n1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The InChIKey is DWBGFJMZARSADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14-7-8-19-23-16(11-20(26)25(19)12-14)13-29-21(27)9-10-24-15(2)17-5-3-4-6-18(17)22(24)28/h3-8,11-12H,2,9-10,13H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate has a molecular weight of 389.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55495844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).