9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid

C20H23FN2O5 — CID 71118576

IUPAC9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
SMILESO=C(O)CCC(=O)N(C1CC1)C1c2cc(F)ccc2N(C(=O)O)C2CCCC21
InChIInChI=1S/C20H23FN2O5/c21-11-4-7-16-14(10-11)19(13-2-1-3-15(13)23(16)20(27)28)22(12-5-6-12)17(24)8-9-18(25)26/h4,7,10,12-13,15,19H,1-3,5-6,8-9H2,(H,25,26)(H,27,28)
InChIKeyZZMUUIXFKRCCTH-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.39
Rot. Bonds5

About 9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid

9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid (PubChem CID 71118576) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is 9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
PubChem CID71118576
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
SMILESO=C(O)CCC(=O)N(C1CC1)C1c2cc(F)ccc2N(C(=O)O)C2CCCC21
InChIInChI=1S/C20H23FN2O5/c21-11-4-7-16-14(10-11)19(13-2-1-3-15(13)23(16)20(27)28)22(12-5-6-12)17(24)8-9-18(25)26/h4,7,10,12-13,15,19H,1-3,5-6,8-9H2,(H,25,26)(H,27,28)
InChIKeyZZMUUIXFKRCCTH-UHFFFAOYSA-N
XLogP3.39
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid with MolForge

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Related Compounds

4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128598
(2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid
CID 90116786
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128596
4-[[(2aR,8R,8aS)-3-(3,5-difluorobenzoyl)-6-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 90116349
4-[[(3aR,9R,9aS)-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139997
4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136481
4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71117552
4-[[(3aS,9R,9aR)-7-fluoro-4-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 162565896
4-[cyclopropyl-[7-(4-fluorophenyl)-4-[4-(2-fluoropropan-2-yloxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 123230163
(3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 90116953
4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71118076
4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906

Frequently Asked Questions

What is the IUPAC name of 9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The IUPAC name of 9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid (CID 71118576) is 9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid.
What is the SMILES notation for 9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The canonical SMILES for 9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid is O=C(O)CCC(=O)N(C1CC1)C1c2cc(F)ccc2N(C(=O)O)C2CCCC21.
What is the InChIKey of 9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The InChIKey is ZZMUUIXFKRCCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5/c21-11-4-7-16-14(10-11)19(13-2-1-3-15(13)23(16)20(27)28)22(12-5-6-12)17(24)8-9-18(25)26/h4,7,10,12-13,15,19H,1-3,5-6,8-9H2,(H,25,26)(H,27,28).
What are the key properties of 9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid has a molecular weight of 390.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid is sourced from PubChem (CID 71118576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).