2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid

C23H25N3O4 — CID 90116619

IUPAC2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
SMILESCNC(CC=O)(C(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21
InChIInChI=1S/C23H25N3O4/c1-24-23(11-13-27,22(29)30)20-16-7-2-3-9-18(16)26(19-10-4-8-17(19)20)21(28)15-6-5-12-25-14-15/h2-3,5-7,9,12-14,17,19-20,24H,4,8,10-11H2,1H3,(H,29,30)
InChIKeyLVGRPHFKXKBXRA-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.63
Rot. Bonds6

About 2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid

2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid (PubChem CID 90116619) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
PubChem CID90116619
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
SMILESCNC(CC=O)(C(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21
InChIInChI=1S/C23H25N3O4/c1-24-23(11-13-27,22(29)30)20-16-7-2-3-9-18(16)26(19-10-4-8-17(19)20)21(28)15-6-5-12-25-14-15/h2-3,5-7,9,12-14,17,19-20,24H,4,8,10-11H2,1H3,(H,29,30)
InChIKeyLVGRPHFKXKBXRA-UHFFFAOYSA-N
XLogP2.63
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic 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 2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The IUPAC name of 2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid (CID 90116619) is 2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid.
What is the SMILES notation for 2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The canonical SMILES for 2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid is CNC(CC=O)(C(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21.
What is the InChIKey of 2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The InChIKey is LVGRPHFKXKBXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-24-23(11-13-27,22(29)30)20-16-7-2-3-9-18(16)26(19-10-4-8-17(19)20)21(28)15-6-5-12-25-14-15/h2-3,5-7,9,12-14,17,19-20,24H,4,8,10-11H2,1H3,(H,29,30).
What are the key properties of 2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid has a molecular weight of 407.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid is sourced from PubChem (CID 90116619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).