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

C23H27NO3 — CID 17238480

IUPAC2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
SMILESCCCCOc1cccc2c1NC(c1cccc(OC)c1O)C1CC=CC21
InChIInChI=1S/C23H27NO3/c1-3-4-14-27-19-12-6-10-17-15-8-5-9-16(15)21(24-22(17)19)18-11-7-13-20(26-2)23(18)25/h5-8,10-13,15-16,21,24-25H,3-4,9,14H2,1-2H3
InChIKeyWFYYZLRBBSMRNO-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.41
Rot. Bonds6

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

2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol (PubChem CID 17238480) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol.

Molecular Properties

Compound Name2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
PubChem CID17238480
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
SMILESCCCCOc1cccc2c1NC(c1cccc(OC)c1O)C1CC=CC21
InChIInChI=1S/C23H27NO3/c1-3-4-14-27-19-12-6-10-17-15-8-5-9-16(15)21(24-22(17)19)18-11-7-13-20(26-2)23(18)25/h5-8,10-13,15-16,21,24-25H,3-4,9,14H2,1-2H3
InChIKeyWFYYZLRBBSMRNO-UHFFFAOYSA-N
XLogP5.41
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

2-methoxy-6-(6-prop-2-enoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17238473
6-butoxy-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243235
6-ethoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236305
2-(6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol
CID 17238385
5-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17237764
N-butan-2-yl-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17238488
(3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11900891
2-methoxy-6-[8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
CID 17238472
2-[8-(2-cyclohexylethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol
CID 17238483
6-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2846871
(3aR,4S,9bR)-6-ethoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146089
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7069035

Frequently Asked Questions

What is the IUPAC name of 2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol?
The IUPAC name of 2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol (CID 17238480) is 2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol.
What is the SMILES notation for 2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol?
The canonical SMILES for 2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol is CCCCOc1cccc2c1NC(c1cccc(OC)c1O)C1CC=CC21.
What is the InChIKey of 2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol?
The InChIKey is WFYYZLRBBSMRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-3-4-14-27-19-12-6-10-17-15-8-5-9-16(15)21(24-22(17)19)18-11-7-13-20(26-2)23(18)25/h5-8,10-13,15-16,21,24-25H,3-4,9,14H2,1-2H3.
What are the key properties of 2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol?
2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol has a molecular weight of 365.47 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-6-methoxyphenol is sourced from PubChem (CID 17238480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).