1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

C22H23NO3 — CID 6923037

IUPAC1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
SMILESCOc1cccc([C@@H]2Nc3ccc(C(C)=O)cc3[C@@H]3C=CC[C@H]32)c1OC
InChIInChI=1S/C22H23NO3/c1-13(24)14-10-11-19-18(12-14)15-6-4-7-16(15)21(23-19)17-8-5-9-20(25-2)22(17)26-3/h4-6,8-12,15-16,21,23H,7H2,1-3H3/t15-,16-,21-/m1/s1
InChIKeyPFQLKUOLASFGDB-WHSLLNHNSA-N
MW349.43 g/mol
LogP4.73
Rot. Bonds4

About 1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone

1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (PubChem CID 6923037) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
PubChem CID6923037
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
SMILESCOc1cccc([C@@H]2Nc3ccc(C(C)=O)cc3[C@@H]3C=CC[C@H]32)c1OC
InChIInChI=1S/C22H23NO3/c1-13(24)14-10-11-19-18(12-14)15-6-4-7-16(15)21(23-19)17-8-5-9-20(25-2)22(17)26-3/h4-6,8-12,15-16,21,23H,7H2,1-3H3/t15-,16-,21-/m1/s1
InChIKeyPFQLKUOLASFGDB-WHSLLNHNSA-N
XLogP4.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
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

(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 7111397
1-[4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 4028840
1-[(3aR,4S,9bS)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 42560897
1-[4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 138726784
1-[(3aS,4R,9bR)-4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 122604024
(3aR,4R,9bR)-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7111385
N-[(Z)-1-[(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 124539928
methyl (3aS,4S,9bR)-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1110710
methyl 4-[(3aS,4R,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111452
(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193564
N-[4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
CID 17242968
1-[(3aS,4R,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 7317056

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The IUPAC name of 1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone (CID 6923037) is 1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The canonical SMILES for 1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is COc1cccc([C@@H]2Nc3ccc(C(C)=O)cc3[C@@H]3C=CC[C@H]32)c1OC.
What is the InChIKey of 1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
The InChIKey is PFQLKUOLASFGDB-WHSLLNHNSA-N. The full InChI is InChI=1S/C22H23NO3/c1-13(24)14-10-11-19-18(12-14)15-6-4-7-16(15)21(23-19)17-8-5-9-20(25-2)22(17)26-3/h4-6,8-12,15-16,21,23H,7H2,1-3H3/t15-,16-,21-/m1/s1.
What are the key properties of 1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone?
1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone has a molecular weight of 349.43 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone is sourced from PubChem (CID 6923037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).