3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid

C21H21N3O3 — CID 11895116

IUPAC3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2
InChIInChI=1S/C21H21N3O3/c25-19(26)9-11-23-21(27)13-7-8-17-16(12-13)14-4-3-5-15(14)20(24-17)18-6-1-2-10-22-18/h1-4,6-8,10,12,14-15,20,24H,5,9,11H2,(H,23,27)(H,25,26)/t14-,15+,20-/m0/s1
InChIKeyJXLVSBCVKUJJGM-MDOVXXIYSA-N
MW363.42 g/mol
LogP3.11
Rot. Bonds5

About 3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid

3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid (PubChem CID 11895116) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
PubChem CID11895116
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2
InChIInChI=1S/C21H21N3O3/c25-19(26)9-11-23-21(27)13-7-8-17-16(12-13)14-4-3-5-15(14)20(24-17)18-6-1-2-10-22-18/h1-4,6-8,10,12,14-15,20,24H,5,9,11H2,(H,23,27)(H,25,26)/t14-,15+,20-/m0/s1
InChIKeyJXLVSBCVKUJJGM-MDOVXXIYSA-N
XLogP3.11
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[(3aS,4R,9bS)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 11895146
3-[[4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid
CID 5297727
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
N-butyl-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17240880
(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 126386992
(3aR,4R,9bR)-4-(4-chlorophenyl)-N-(2-hydroxyethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 126386991
4-(2-hydroxynaphthalen-1-yl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17243435
4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2857906
N-butyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241643
N-butyl-4-(2-hydroxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17243423

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid (CID 11895116) is 3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2.
What is the InChIKey of 3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
The InChIKey is JXLVSBCVKUJJGM-MDOVXXIYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-19(26)9-11-23-21(27)13-7-8-17-16(12-13)14-4-3-5-15(14)20(24-17)18-6-1-2-10-22-18/h1-4,6-8,10,12,14-15,20,24H,5,9,11H2,(H,23,27)(H,25,26)/t14-,15+,20-/m0/s1.
What are the key properties of 3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid?
3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 363.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,4S,9bS)-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11895116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).