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

C23H26BrNO — CID 17236644

IUPAC4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)CCOc1ccc2c(c1)C1C=CCC1C(c1ccc(Br)cc1)N2
InChIInChI=1S/C23H26BrNO/c1-15(2)12-13-26-18-10-11-22-21(14-18)19-4-3-5-20(19)23(25-22)16-6-8-17(24)9-7-16/h3-4,6-11,14-15,19-20,23,25H,5,12-13H2,1-2H3
InChIKeyNGMCIMBNEOGSOY-UHFFFAOYSA-N
MW412.37 g/mol
LogP6.70
Rot. Bonds5

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

4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17236644) has the molecular formula C23H26BrNO and a molecular weight of 412.37 g/mol. Its IUPAC name is 4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17236644
Molecular FormulaC23H26BrNO
Molecular Weight412.37 g/mol
Exact Mass411.12
IUPAC Name4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)CCOc1ccc2c(c1)C1C=CCC1C(c1ccc(Br)cc1)N2
InChIInChI=1S/C23H26BrNO/c1-15(2)12-13-26-18-10-11-22-21(14-18)19-4-3-5-20(19)23(25-22)16-6-8-17(24)9-7-16/h3-4,6-11,14-15,19-20,23,25H,5,12-13H2,1-2H3
InChIKeyNGMCIMBNEOGSOY-UHFFFAOYSA-N
XLogP6.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678056
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
8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236337
N,N-diethyl-4-(8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)aniline
CID 17238956
8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243885
8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240050
8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244007
4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241932
4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17242150
(3aS,4S,9bR)-8-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15205800
4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241778

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17236644) is 4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CC(C)CCOc1ccc2c(c1)C1C=CCC1C(c1ccc(Br)cc1)N2.
What is the InChIKey of 4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is NGMCIMBNEOGSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO/c1-15(2)12-13-26-18-10-11-22-21(14-18)19-4-3-5-20(19)23(25-22)16-6-8-17(24)9-7-16/h3-4,6-11,14-15,19-20,23,25H,5,12-13H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 412.37 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17236644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).