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

C19H17ClN4O4 — CID 135860213

IUPAC3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid
SMILESO=C(O)CCc1nc2c(C(=O)Nc3ccc(Cl)cc3)n3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C19H17ClN4O4/c20-10-3-5-11(6-4-10)21-19(28)17-16-15(12-2-1-9-24(12)17)18(27)23-13(22-16)7-8-14(25)26/h3-6H,1-2,7-9H2,(H,21,28)(H,25,26)(H,22,23,27)
InChIKeySMIQCZVQIQSZCQ-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.59
Rot. Bonds5

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

3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid (PubChem CID 135860213) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid
PubChem CID135860213
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid
SMILESO=C(O)CCc1nc2c(C(=O)Nc3ccc(Cl)cc3)n3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C19H17ClN4O4/c20-10-3-5-11(6-4-10)21-19(28)17-16-15(12-2-1-9-24(12)17)18(27)23-13(22-16)7-8-14(25)26/h3-6H,1-2,7-9H2,(H,21,28)(H,25,26)(H,22,23,27)
InChIKeySMIQCZVQIQSZCQ-UHFFFAOYSA-N
XLogP2.59
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid (CID 135860213) is 3-[5-[(4-chlorophenyl)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-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid is O=C(O)CCc1nc2c(C(=O)Nc3ccc(Cl)cc3)n3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
The InChIKey is SMIQCZVQIQSZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c20-10-3-5-11(6-4-10)21-19(28)17-16-15(12-2-1-9-24(12)17)18(27)23-13(22-16)7-8-14(25)26/h3-6H,1-2,7-9H2,(H,21,28)(H,25,26)(H,22,23,27).
What are the key properties of 3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid?
3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid has a molecular weight of 400.82 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]propanoic acid is sourced from PubChem (CID 135860213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).