8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C25H31NO2 — CID 17236337

IUPAC8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCCCCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(OC)cc1)N2
InChIInChI=1S/C25H31NO2/c1-3-4-5-6-16-28-20-14-15-24-23(17-20)21-8-7-9-22(21)25(26-24)18-10-12-19(27-2)13-11-18/h7-8,10-15,17,21-22,25-26H,3-6,9,16H2,1-2H3
InChIKeyLYYVWQSSMIGIIL-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.48
Rot. Bonds8

About 8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17236337) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17236337
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCCCCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(OC)cc1)N2
InChIInChI=1S/C25H31NO2/c1-3-4-5-6-16-28-20-14-15-24-23(17-20)21-8-7-9-22(21)25(26-24)18-10-12-19(27-2)13-11-18/h7-8,10-15,17,21-22,25-26H,3-6,9,16H2,1-2H3
InChIKeyLYYVWQSSMIGIIL-UHFFFAOYSA-N
XLogP6.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-hexoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244270
4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241932
N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
CID 17238956
8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244007
8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240050
4-(4-methoxyphenyl)-8-(2-methylpropoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236339
4-(4-chlorophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239422
8-(2-methoxyethoxy)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244281
(3aS,4S,9bR)-8-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15205800
8-heptoxy-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241180
(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215767
4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241945

Frequently Asked Questions

What is the IUPAC name of 8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17236337) is 8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCCCCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(OC)cc1)N2.
What is the InChIKey of 8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is LYYVWQSSMIGIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-3-4-5-6-16-28-20-14-15-24-23(17-20)21-8-7-9-22(21)25(26-24)18-10-12-19(27-2)13-11-18/h7-8,10-15,17,21-22,25-26H,3-6,9,16H2,1-2H3.
What are the key properties of 8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 377.53 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17236337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).