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

C20H18N4O4 — CID 135860209

IUPAC(E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2c3nc(/C=C/C(=O)O)[nH]c(=O)c3c3n2CCC3)cc1
InChIInChI=1S/C20H18N4O4/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/h4-9H,2-3,10H2,1H3,(H,21,28)(H,25,26)(H,22,23,27)/b9-8+
InChIKeyZDCZNBAEDCZQFK-CMDGGOBGSA-N
MW378.39 g/mol
LogP2.33
Rot. Bonds4

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

(E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid (PubChem CID 135860209) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is (E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid
PubChem CID135860209
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name(E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)c2c3nc(/C=C/C(=O)O)[nH]c(=O)c3c3n2CCC3)cc1
InChIInChI=1S/C20H18N4O4/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/h4-9H,2-3,10H2,1H3,(H,21,28)(H,25,26)(H,22,23,27)/b9-8+
InChIKeyZDCZNBAEDCZQFK-CMDGGOBGSA-N
XLogP2.33
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 45112438
3-(4-chlorophenyl)-N-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912086
7-ethoxy-N-(4-methylphenyl)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 51364640
3-N-(4-methylphenyl)-1-N-(2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109073647
3-N-benzyl-1-N-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109076217
(E)-3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)prop-2-enoic acid
CID 84628619
1-cyano-2-(2-ethyl-4-oxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155531595
1-N-(2-methoxyethyl)-3-N-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109075010
N-(4-methylphenyl)-3-(morpholine-4-carbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 109075452
(Z)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 126381851
1-methyl-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389066
2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 127040271

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid (CID 135860209) is (E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid is Cc1ccc(NC(=O)c2c3nc(/C=C/C(=O)O)[nH]c(=O)c3c3n2CCC3)cc1.
What is the InChIKey of (E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid?
The InChIKey is ZDCZNBAEDCZQFK-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18N4O4/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/h4-9H,2-3,10H2,1H3,(H,21,28)(H,25,26)(H,22,23,27)/b9-8+.
What are the key properties of (E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid?
(E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid has a molecular weight of 378.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 135860209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).