4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid

C22H25NO3 — CID 71767440

IUPAC4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1[C@@H]1Nc2ccc(OC)cc2[C@@H]2CCC[C@@H]21
InChIInChI=1S/C22H25NO3/c1-3-13-11-14(22(24)25)7-9-16(13)21-18-6-4-5-17(18)19-12-15(26-2)8-10-20(19)23-21/h7-12,17-18,21,23H,3-6H2,1-2H3,(H,24,25)/t17-,18+,21+/m1/s1
InChIKeyHESXYSLZVISCIS-LQWHRVPQSA-N
MW351.45 g/mol
LogP5.01
Rot. Bonds4

About 4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid

4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid (PubChem CID 71767440) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid.

Molecular Properties

Compound Name4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid
PubChem CID71767440
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)ccc1[C@@H]1Nc2ccc(OC)cc2[C@@H]2CCC[C@@H]21
InChIInChI=1S/C22H25NO3/c1-3-13-11-14(22(24)25)7-9-16(13)21-18-6-4-5-17(18)19-12-15(26-2)8-10-20(19)23-21/h7-12,17-18,21,23H,3-6H2,1-2H3,(H,24,25)/t17-,18+,21+/m1/s1
InChIKeyHESXYSLZVISCIS-LQWHRVPQSA-N
XLogP5.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 26367250
methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate
CID 154081186
methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate
CID 154233016
4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid
CID 71767442
(3aS,4S,9bS)-4-(2,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 11879107
4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 71766413
4-[(3aS,4S,9bR)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 707299
5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxylic acid
CID 15896268
(3aS,4S,9bR)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 698091
(6aS,12aS)-2-methoxy-7,7-dimethyl-5,6a,12,12a-tetrahydroisochromeno[4,3-b]quinoline-9-carboxylic acid
CID 101023818
4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 3136739
(3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 59803359

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid?
The IUPAC name of 4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid (CID 71767440) is 4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid.
What is the SMILES notation for 4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid?
The canonical SMILES for 4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid is CCc1cc(C(=O)O)ccc1[C@@H]1Nc2ccc(OC)cc2[C@@H]2CCC[C@@H]21.
What is the InChIKey of 4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid?
The InChIKey is HESXYSLZVISCIS-LQWHRVPQSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-13-11-14(22(24)25)7-9-16(13)21-18-6-4-5-17(18)19-12-15(26-2)8-10-20(19)23-21/h7-12,17-18,21,23H,3-6H2,1-2H3,(H,24,25)/t17-,18+,21+/m1/s1.
What are the key properties of 4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid?
4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid has a molecular weight of 351.45 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid is sourced from PubChem (CID 71767440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).