4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C24H29NO4 — CID 17241945

IUPAC4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(OC)c(OC)c1)N2
InChIInChI=1S/C24H29NO4/c1-4-28-12-13-29-17-9-10-21-20(15-17)18-6-5-7-19(18)24(25-21)16-8-11-22(26-2)23(14-16)27-3/h5-6,8-11,14-15,18-19,24-25H,4,7,12-13H2,1-3H3
InChIKeyYRRDVSXDHIZYMC-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.95
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241945) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17241945
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(OC)c(OC)c1)N2
InChIInChI=1S/C24H29NO4/c1-4-28-12-13-29-17-9-10-21-20(15-17)18-6-5-7-19(18)24(25-21)16-8-11-22(26-2)23(14-16)27-3/h5-6,8-11,14-15,18-19,24-25H,4,7,12-13H2,1-3H3
InChIKeyYRRDVSXDHIZYMC-UHFFFAOYSA-N
XLogP4.95
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(3,4-dimethoxyphenyl)-8-heptoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241932
8-(2-ethoxyethoxy)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241788
(3aS,4R,9bR)-4-(3,4-dimethoxyphenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678052
8-hexoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236337
4-(2,3-dichlorophenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241343
8-butoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244007
8-ethoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243925
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
(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215767
4-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771381
4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241873

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241945) is 4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(OC)c(OC)c1)N2.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is YRRDVSXDHIZYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-4-28-12-13-29-17-9-10-21-20(15-17)18-6-5-7-19(18)24(25-21)16-8-11-22(26-2)23(14-16)27-3/h5-6,8-11,14-15,18-19,24-25H,4,7,12-13H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 395.50 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).