2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol

C21H23NO2 — CID 17238385

IUPAC2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
SMILESCOc1cccc(C2Nc3c(C)ccc(C)c3C3C=CCC32)c1O
InChIInChI=1S/C21H23NO2/c1-12-10-11-13(2)19-18(12)14-6-4-7-15(14)20(22-19)16-8-5-9-17(24-3)21(16)23/h4-6,8-11,14-15,20,22-23H,7H2,1-3H3
InChIKeyIEQZXOAEUISTPG-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.84
Rot. Bonds2

About 2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol

2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol (PubChem CID 17238385) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol.

Molecular Properties

Compound Name2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
PubChem CID17238385
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
SMILESCOc1cccc(C2Nc3c(C)ccc(C)c3C3C=CCC32)c1O
InChIInChI=1S/C21H23NO2/c1-12-10-11-13(2)19-18(12)14-6-4-7-15(14)20(22-19)16-8-5-9-17(24-3)21(16)23/h4-6,8-11,14-15,20,22-23H,7H2,1-3H3
InChIKeyIEQZXOAEUISTPG-UHFFFAOYSA-N
XLogP4.84
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

4-(2-methoxyphenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242840
2-(7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
CID 17238384
(3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29122092
2-methoxy-6-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17238473
2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
CID 17238480
4-(2-hydroxyphenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17240607
4-(2-methoxyphenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242867
4-(3-methoxyphenyl)-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17243949
(3aS,4S,9bR)-6,9-dimethyl-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126158898
(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29126043
6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242820
9-chloro-6-methyl-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241756

Frequently Asked Questions

What is the IUPAC name of 2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol?
The IUPAC name of 2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol (CID 17238385) is 2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol.
What is the SMILES notation for 2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol?
The canonical SMILES for 2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol is COc1cccc(C2Nc3c(C)ccc(C)c3C3C=CCC32)c1O.
What is the InChIKey of 2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol?
The InChIKey is IEQZXOAEUISTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-12-10-11-13(2)19-18(12)14-6-4-7-15(14)20(22-19)16-8-5-9-17(24-3)21(16)23/h4-6,8-11,14-15,20,22-23H,7H2,1-3H3.
What are the key properties of 2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol?
2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol has a molecular weight of 321.42 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol is sourced from PubChem (CID 17238385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).