3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid

C23H24N2O3 — CID 11895146

IUPAC3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
SMILESCc1ccccc1[C@@H]1Nc2ccc(C(=O)NCCC(=O)O)cc2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C23H24N2O3/c1-14-5-2-3-6-16(14)22-18-8-4-7-17(18)19-13-15(9-10-20(19)25-22)23(28)24-12-11-21(26)27/h2-7,9-10,13,17-18,22,25H,8,11-12H2,1H3,(H,24,28)(H,26,27)/t17-,18-,22-/m0/s1
InChIKeyZWIATWQRWNERTL-SPEDKVCISA-N
MW376.46 g/mol
LogP4.03
Rot. Bonds5

About 3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid

3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid (PubChem CID 11895146) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
PubChem CID11895146
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
SMILESCc1ccccc1[C@@H]1Nc2ccc(C(=O)NCCC(=O)O)cc2[C@H]2C=CC[C@@H]21
InChIInChI=1S/C23H24N2O3/c1-14-5-2-3-6-16(14)22-18-8-4-7-17(18)19-13-15(9-10-20(19)25-22)23(28)24-12-11-21(26)27/h2-7,9-10,13,17-18,22,25H,8,11-12H2,1H3,(H,24,28)(H,26,27)/t17-,18-,22-/m0/s1
InChIKeyZWIATWQRWNERTL-SPEDKVCISA-N
XLogP4.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 5297727
3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 11895116
3-[[(3aR,4R,9bS)-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 11895110
3-[[(3aS,4S,9bR)-4-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 99987687
3-[[(3aR,4R,9bR)-4-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 98400010
4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17241669
N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17240880
N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241643
4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241512
N-ethyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238179
4-(2-hydroxynaphthalen-1-yl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17243435
N-butan-2-yl-4-(2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17240718

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid (CID 11895146) is 3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid is Cc1ccccc1[C@@H]1Nc2ccc(C(=O)NCCC(=O)O)cc2[C@H]2C=CC[C@@H]21.
What is the InChIKey of 3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The InChIKey is ZWIATWQRWNERTL-SPEDKVCISA-N. The full InChI is InChI=1S/C23H24N2O3/c1-14-5-2-3-6-16(14)22-18-8-4-7-17(18)19-13-15(9-10-20(19)25-22)23(28)24-12-11-21(26)27/h2-7,9-10,13,17-18,22,25H,8,11-12H2,1H3,(H,24,28)(H,26,27)/t17-,18-,22-/m0/s1.
What are the key properties of 3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11895146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).