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

C18H22N2O5 — CID 90116953

IUPAC(3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
SMILESCN(C(=O)CCC(=O)O)C1c2ccccc2N(C(=O)O)[C@@H]2CCC[C@H]12
InChIInChI=1S/C18H22N2O5/c1-19(15(21)9-10-16(22)23)17-11-5-2-3-7-13(11)20(18(24)25)14-8-4-6-12(14)17/h2-3,5,7,12,14,17H,4,6,8-10H2,1H3,(H,22,23)(H,24,25)/t12-,14+,17?/m0/s1
InChIKeyTUWVJQZDBOLFMN-JYCRYNECSA-N
MW346.38 g/mol
LogP2.72
Rot. Bonds4

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

(3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid (PubChem CID 90116953) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
PubChem CID90116953
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
SMILESCN(C(=O)CCC(=O)O)C1c2ccccc2N(C(=O)O)[C@@H]2CCC[C@H]12
InChIInChI=1S/C18H22N2O5/c1-19(15(21)9-10-16(22)23)17-11-5-2-3-7-13(11)20(18(24)25)14-8-4-6-12(14)17/h2-3,5,7,12,14,17H,4,6,8-10H2,1H3,(H,22,23)(H,24,25)/t12-,14+,17?/m0/s1
InChIKeyTUWVJQZDBOLFMN-JYCRYNECSA-N
XLogP2.72
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid
CID 123418074
9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 71118576
9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 71117650
methyl 4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-4-oxobutanoate
CID 71140277
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-[[(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
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-[[(3aS,9R,9aR)-4-[4-(trifluoromethylsulfanyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139284
4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140167
4-[cyclopropyl-[4-[(3-methoxyphenyl)carbamoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136114

Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The IUPAC name of (3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid (CID 90116953) is (3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid.
What is the SMILES notation for (3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The canonical SMILES for (3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid is CN(C(=O)CCC(=O)O)C1c2ccccc2N(C(=O)O)[C@@H]2CCC[C@H]12.
What is the InChIKey of (3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The InChIKey is TUWVJQZDBOLFMN-JYCRYNECSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-19(15(21)9-10-16(22)23)17-11-5-2-3-7-13(11)20(18(24)25)14-8-4-6-12(14)17/h2-3,5,7,12,14,17H,4,6,8-10H2,1H3,(H,22,23)(H,24,25)/t12-,14+,17?/m0/s1.
What are the key properties of (3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
(3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid is sourced from PubChem (CID 90116953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).