2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C20H19NO3 — CID 126160953

IUPAC2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCOc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1C(=O)O)N2
InChIInChI=1S/C20H19NO3/c1-24-12-9-10-18-17(11-12)13-7-4-8-14(13)19(21-18)15-5-2-3-6-16(15)20(22)23/h2-7,9-11,13-14,19,21H,8H2,1H3,(H,22,23)/t13-,14-,19+/m1/s1
InChIKeyHFZXILJZBOWVAM-LPMFXHHGSA-N
MW321.38 g/mol
LogP4.22
Rot. Bonds3

About 2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 126160953) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
PubChem CID126160953
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
SMILESCOc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1C(=O)O)N2
InChIInChI=1S/C20H19NO3/c1-24-12-9-10-18-17(11-12)13-7-4-8-14(13)19(21-18)15-5-2-3-6-16(15)20(22)23/h2-7,9-11,13-14,19,21H,8H2,1H3,(H,22,23)/t13-,14-,19+/m1/s1
InChIKeyHFZXILJZBOWVAM-LPMFXHHGSA-N
XLogP4.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3aS,4R,9bS)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 126171309
(3aS,4S,9bR)-8-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15205800
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
(3aS,4R,9bR)-4-(2-chlorophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26097005
(3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11879107
(3aR,4R,9bR)-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7111385
(3aR,4S,9bR)-8-methoxy-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677993
(3aS,4S,9bR)-8-methoxy-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126179795
4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 3136739
(3aS,4S,9bR)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 698091
(3aR,4R,9bS)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 7256263
2-methoxy-6-(8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17238373

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The IUPAC name of 2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 126160953) is 2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The canonical SMILES for 2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1C(=O)O)N2.
What is the InChIKey of 2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
The InChIKey is HFZXILJZBOWVAM-LPMFXHHGSA-N. The full InChI is InChI=1S/C20H19NO3/c1-24-12-9-10-18-17(11-12)13-7-4-8-14(13)19(21-18)15-5-2-3-6-16(15)20(22)23/h2-7,9-11,13-14,19,21H,8H2,1H3,(H,22,23)/t13-,14-,19+/m1/s1.
What are the key properties of 2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?
2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 126160953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).