9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid

C20H24N2O5 — CID 71117650

IUPAC9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
SMILESO=C(O)CCC(=O)C1(NC2c3ccccc3N(C(=O)O)C3CCCC23)CC1
InChIInChI=1S/C20H24N2O5/c23-16(8-9-17(24)25)20(10-11-20)21-18-12-4-1-2-6-14(12)22(19(26)27)15-7-3-5-13(15)18/h1-2,4,6,13,15,18,21H,3,5,7-11H2,(H,24,25)(H,26,27)
InChIKeyIEFQKMXAAGLCNC-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.95
Rot. Bonds6

About 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid

9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid (PubChem CID 71117650) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
PubChem CID71117650
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
SMILESO=C(O)CCC(=O)C1(NC2c3ccccc3N(C(=O)O)C3CCCC23)CC1
InChIInChI=1S/C20H24N2O5/c23-16(8-9-17(24)25)20(10-11-20)21-18-12-4-1-2-6-14(12)22(19(26)27)15-7-3-5-13(15)18/h1-2,4,6,13,15,18,21H,3,5,7-11H2,(H,24,25)(H,26,27)
InChIKeyIEFQKMXAAGLCNC-UHFFFAOYSA-N
XLogP2.95
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid with MolForge

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Related Compounds

9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 71118578
(3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 90116953
5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid
CID 71139376
4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid
CID 71140054
4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid
CID 71128659
4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906
4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136481
4-[[(3aR,9R,9aS)-4-(naphthalene-1-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140000
benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 71135089
4-[[(3aR,9R,9aS)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140088
4-[[(3aR,9R,9aS)-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139997
2-amino-2-[4-(2,2-dimethylpropoxycarbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid
CID 89307220

Frequently Asked Questions

What is the IUPAC name of 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The IUPAC name of 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid (CID 71117650) is 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid.
What is the SMILES notation for 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The canonical SMILES for 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid is O=C(O)CCC(=O)C1(NC2c3ccccc3N(C(=O)O)C3CCCC23)CC1.
What is the InChIKey of 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The InChIKey is IEFQKMXAAGLCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c23-16(8-9-17(24)25)20(10-11-20)21-18-12-4-1-2-6-14(12)22(19(26)27)15-7-3-5-13(15)18/h1-2,4,6,13,15,18,21H,3,5,7-11H2,(H,24,25)(H,26,27).
What are the key properties of 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid is sourced from PubChem (CID 71117650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).