4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H21Cl2NO — CID 17243074

IUPAC4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)Oc1ccc2c(c1)C1C=CCC1C(c1c(Cl)cccc1Cl)N2
InChIInChI=1S/C21H21Cl2NO/c1-12(2)25-13-9-10-19-16(11-13)14-5-3-6-15(14)21(24-19)20-17(22)7-4-8-18(20)23/h3-5,7-12,14-15,21,24H,6H2,1-2H3
InChIKeyAGNIRPNSRUWWHS-UHFFFAOYSA-N
MW374.31 g/mol
LogP6.61
Rot. Bonds3

About 4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17243074) has the molecular formula C21H21Cl2NO and a molecular weight of 374.31 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17243074
Molecular FormulaC21H21Cl2NO
Molecular Weight374.31 g/mol
Exact Mass373.10
IUPAC Name4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)Oc1ccc2c(c1)C1C=CCC1C(c1c(Cl)cccc1Cl)N2
InChIInChI=1S/C21H21Cl2NO/c1-12(2)25-13-9-10-19-16(11-13)14-5-3-6-15(14)21(24-19)20-17(22)7-4-8-18(20)23/h3-5,7-12,14-15,21,24H,6H2,1-2H3
InChIKeyAGNIRPNSRUWWHS-UHFFFAOYSA-N
XLogP6.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 56.61
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

4-(2,6-dichlorophenyl)-8-(2-methylprop-2-enoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243079
8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241494
(3aS,4R,9bR)-4-(2-chlorophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26097005
4-(2-phenylmethoxyphenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241184
4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242992
4-(2,3-dichlorophenyl)-8-propoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241327
4-tert-butyl-N-[4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
CID 17243125
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678021
8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243885
8-(azepan-1-ylsulfonyl)-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243013
4-(2,3-dichlorophenyl)-8-(2-ethoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241343
4-(2,6-dichlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17243119

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17243074) is 4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CC(C)Oc1ccc2c(c1)C1C=CCC1C(c1c(Cl)cccc1Cl)N2.
What is the InChIKey of 4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is AGNIRPNSRUWWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO/c1-12(2)25-13-9-10-19-16(11-13)14-5-3-6-15(14)21(24-19)20-17(22)7-4-8-18(20)23/h3-5,7-12,14-15,21,24H,6H2,1-2H3.
What are the key properties of 4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 374.31 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17243074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).