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

C23H27NO2 — CID 17244007

IUPAC8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCCCOc1ccc2c(c1)C1C=CCC1C(c1cccc(OC)c1)N2
InChIInChI=1S/C23H27NO2/c1-3-4-13-26-18-11-12-22-21(15-18)19-9-6-10-20(19)23(24-22)16-7-5-8-17(14-16)25-2/h5-9,11-12,14-15,19-20,23-24H,3-4,10,13H2,1-2H3
InChIKeyQQOXZHRNQWEDAV-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.70
Rot. Bonds6

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

8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17244007) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17244007
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCCCOc1ccc2c(c1)C1C=CCC1C(c1cccc(OC)c1)N2
InChIInChI=1S/C23H27NO2/c1-3-4-13-26-18-11-12-22-21(15-18)19-9-6-10-20(19)23(24-22)16-7-5-8-17(14-16)25-2/h5-9,11-12,14-15,19-20,23-24H,3-4,10,13H2,1-2H3
InChIKeyQQOXZHRNQWEDAV-UHFFFAOYSA-N
XLogP5.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.70
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-ethoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243925
8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236337
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
(3aS,4R,9bR)-8-iodo-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678109
(3aS,4S,9bR)-8-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15205800
(3aR,4R,9bS)-8-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40718484
(3aR,4R,9bS)-8-fluoro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40718485
N,N-diethyl-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
CID 17243923
8-(2-methoxyethoxy)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244281
(3aS,4S,9bR)-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 698091
4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243986

Frequently Asked Questions

What is the IUPAC name of 8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17244007) is 8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCCCOc1ccc2c(c1)C1C=CCC1C(c1cccc(OC)c1)N2.
What is the InChIKey of 8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is QQOXZHRNQWEDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-3-4-13-26-18-11-12-22-21(15-18)19-9-6-10-20(19)23(24-22)16-7-5-8-17(14-16)25-2/h5-9,11-12,14-15,19-20,23-24H,3-4,10,13H2,1-2H3.
What are the key properties of 8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 349.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17244007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).