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

C27H27NO2 — CID 17241778

IUPAC4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccccc1C1Nc2ccc(OCCOc3ccccc3)cc2C2C=CCC21
InChIInChI=1S/C27H27NO2/c1-19-8-5-6-11-22(19)27-24-13-7-12-23(24)25-18-21(14-15-26(25)28-27)30-17-16-29-20-9-3-2-4-10-20/h2-12,14-15,18,23-24,27-28H,13,16-17H2,1H3
InChIKeyUAKVVMRYQOCCJS-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.28
Rot. Bonds6

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

4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241778) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17241778
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccccc1C1Nc2ccc(OCCOc3ccccc3)cc2C2C=CCC21
InChIInChI=1S/C27H27NO2/c1-19-8-5-6-11-22(19)27-24-13-7-12-23(24)25-18-21(14-15-26(25)28-27)30-17-16-29-20-9-3-2-4-10-20/h2-12,14-15,18,23-24,27-28H,13,16-17H2,1H3
InChIKeyUAKVVMRYQOCCJS-UHFFFAOYSA-N
XLogP6.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.28
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-(2-ethoxyethoxy)-4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241788
4-naphthalen-1-yl-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239276
8-(2-methoxyethoxy)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244281
8-(2-phenoxyethoxy)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243221
4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17241669
8-hexoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244270
4-naphthalen-1-yl-8-propoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239270
4-(2-ethoxyphenyl)-8-propoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242752
4-(2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carbonitrile
CID 17241688
4-(2,3-dichlorophenyl)-8-propoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241327
4-(2,3-dichlorophenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241343
8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240050

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241778) is 4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccccc1C1Nc2ccc(OCCOc3ccccc3)cc2C2C=CCC21.
What is the InChIKey of 4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is UAKVVMRYQOCCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-19-8-5-6-11-22(19)27-24-13-7-12-23(24)25-18-21(14-15-26(25)28-27)30-17-16-29-20-9-3-2-4-10-20/h2-12,14-15,18,23-24,27-28H,13,16-17H2,1H3.
What are the key properties of 4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 397.52 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).