3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid

C20H20N4O4 — CID 135860212

IUPAC3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid
SMILESCc1ccc(NC(=O)c2c3nc(CCC(=O)O)[nH]c(=O)c3c3n2CCC3)cc1
InChIInChI=1S/C20H20N4O4/c1-11-4-6-12(7-5-11)21-20(28)18-17-16(13-3-2-10-24(13)18)19(27)23-14(22-17)8-9-15(25)26/h4-7H,2-3,8-10H2,1H3,(H,21,28)(H,25,26)(H,22,23,27)
InChIKeyZWTFVVSWGLTWNQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.25
Rot. Bonds5

About 3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid

3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid (PubChem CID 135860212) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid
PubChem CID135860212
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid
SMILESCc1ccc(NC(=O)c2c3nc(CCC(=O)O)[nH]c(=O)c3c3n2CCC3)cc1
InChIInChI=1S/C20H20N4O4/c1-11-4-6-12(7-5-11)21-20(28)18-17-16(13-3-2-10-24(13)18)19(27)23-14(22-17)8-9-15(25)26/h4-7H,2-3,8-10H2,1H3,(H,21,28)(H,25,26)(H,22,23,27)
InChIKeyZWTFVVSWGLTWNQ-UHFFFAOYSA-N
XLogP2.25
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid 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 3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid (CID 135860212) is 3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid is Cc1ccc(NC(=O)c2c3nc(CCC(=O)O)[nH]c(=O)c3c3n2CCC3)cc1.
What is the InChIKey of 3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
The InChIKey is ZWTFVVSWGLTWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-11-4-6-12(7-5-11)21-20(28)18-17-16(13-3-2-10-24(13)18)19(27)23-14(22-17)8-9-15(25)26/h4-7H,2-3,8-10H2,1H3,(H,21,28)(H,25,26)(H,22,23,27).
What are the key properties of 3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid has a molecular weight of 380.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid is sourced from PubChem (CID 135860212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).