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

C22H23N3O4 — CID 90117283

IUPAC2-amino-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
SMILESNC(CC=O)(C(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21
InChIInChI=1S/C22H23N3O4/c23-22(10-12-26,21(28)29)19-15-6-1-2-8-17(15)25(18-9-3-7-16(18)19)20(27)14-5-4-11-24-13-14/h1-2,4-6,8,11-13,16,18-19H,3,7,9-10,23H2,(H,28,29)
InChIKeyYYNFTCJNIIXQEP-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.37
Rot. Bonds5

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

2-amino-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid (PubChem CID 90117283) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-amino-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
PubChem CID90117283
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-amino-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
SMILESNC(CC=O)(C(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21
InChIInChI=1S/C22H23N3O4/c23-22(10-12-26,21(28)29)19-15-6-1-2-8-17(15)25(18-9-3-7-16(18)19)20(27)14-5-4-11-24-13-14/h1-2,4-6,8,11-13,16,18-19H,3,7,9-10,23H2,(H,28,29)
InChIKeyYYNFTCJNIIXQEP-UHFFFAOYSA-N
XLogP2.37
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-{4-Carboxy-4-[(pyridine-3-carbonyl)-amino]-butyryl}-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13937779
1-{4-Ethoxycarbonyl-4-[(pyridine-3-carbonyl)-amino]-butyryl}-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13937793
4-[Cyclopropyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71128689
4-[[(3aR,9R,9aS)-4-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 90116509
2-Amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid
CID 90117231
2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid
CID 90117232
1-(6-Fluoroquinoline-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 121931261
1-(Pyridine-3-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 43196836
3-(2,3-dihydro-1H-indol-3-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 69920106
(2S)-2-[[(2R)-2,5-diaminopentanoyl]amino]-3-quinolin-3-ylpropanoic acid;6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 70293225
4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid
CID 71128569
4-[Ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136570

Frequently Asked Questions

What is the IUPAC name of 2-amino-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-amino-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid (CID 90117283) is 2-amino-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-amino-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-amino-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid is NC(CC=O)(C(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21.
What is the InChIKey of 2-amino-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The InChIKey is YYNFTCJNIIXQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-22(10-12-26,21(28)29)19-15-6-1-2-8-17(15)25(18-9-3-7-16(18)19)20(27)14-5-4-11-24-13-14/h1-2,4-6,8,11-13,16,18-19H,3,7,9-10,23H2,(H,28,29).
What are the key properties of 2-amino-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
2-amino-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 393.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-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 90117283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).