methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate

C22H23NO2 — CID 4624700

IUPACmethyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2Nc3c(C)cc(C)cc3C3C=CCC32)cc1
InChIInChI=1S/C22H23NO2/c1-13-11-14(2)20-19(12-13)17-5-4-6-18(17)21(23-20)15-7-9-16(10-8-15)22(24)25-3/h4-5,7-12,17-18,21,23H,6H2,1-3H3
InChIKeyXXPNVELGKOEDDE-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.92
Rot. Bonds2

About methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate

methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate (PubChem CID 4624700) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
PubChem CID4624700
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Namemethyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2Nc3c(C)cc(C)cc3C3C=CCC32)cc1
InChIInChI=1S/C22H23NO2/c1-13-11-14(2)20-19(12-13)17-5-4-6-18(17)21(23-20)15-7-9-16(10-8-15)22(24)25-3/h4-5,7-12,17-18,21,23H,6H2,1-3H3
InChIKeyXXPNVELGKOEDDE-UHFFFAOYSA-N
XLogP4.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate?
The IUPAC name of methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate (CID 4624700) is methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate?
The canonical SMILES for methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate is COC(=O)c1ccc(C2Nc3c(C)cc(C)cc3C3C=CCC32)cc1.
What is the InChIKey of methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate?
The InChIKey is XXPNVELGKOEDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-13-11-14(2)20-19(12-13)17-5-4-6-18(17)21(23-20)15-7-9-16(10-8-15)22(24)25-3/h4-5,7-12,17-18,21,23H,6H2,1-3H3.
What are the key properties of methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate?
methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate has a molecular weight of 333.43 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate is sourced from PubChem (CID 4624700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).