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

C22H23Cl2NO — CID 17241494

IUPAC8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCC(C)Oc1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C22H23Cl2NO/c1-3-13(2)26-15-8-10-21-19(12-15)16-5-4-6-17(16)22(25-21)18-9-7-14(23)11-20(18)24/h4-5,7-13,16-17,22,25H,3,6H2,1-2H3
InChIKeyRAESURYPUULMSD-UHFFFAOYSA-N
MW388.34 g/mol
LogP7.00
Rot. Bonds4

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

8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241494) has the molecular formula C22H23Cl2NO and a molecular weight of 388.34 g/mol. Its IUPAC name is 8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17241494
Molecular FormulaC22H23Cl2NO
Molecular Weight388.34 g/mol
Exact Mass387.12
IUPAC Name8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCC(C)Oc1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C22H23Cl2NO/c1-3-13(2)26-15-8-10-21-19(12-15)16-5-4-6-17(16)22(25-21)18-9-7-14(23)11-20(18)24/h4-5,7-13,16-17,22,25H,3,6H2,1-2H3
InChIKeyRAESURYPUULMSD-UHFFFAOYSA-N
XLogP7.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.34
LogP ≤ 57.00
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'}

Analyze 8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

8-butan-2-yloxy-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243885
4-(2,6-dichlorophenyl)-8-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243074
ethyl (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 7182293
4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3751785
propyl 4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17241407
(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 7264172
N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 1115707
4-(2,4-dichlorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241512
4-(2,4-dichlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17241503
(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-N-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 46890751
(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215767
3-(8-butan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-9-ethylcarbazole
CID 17237155

Frequently Asked Questions

What is the IUPAC name of 8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241494) is 8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCC(C)Oc1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1Cl)N2.
What is the InChIKey of 8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is RAESURYPUULMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO/c1-3-13(2)26-15-8-10-21-19(12-15)16-5-4-6-17(16)22(25-21)18-9-7-14(23)11-20(18)24/h4-5,7-13,16-17,22,25H,3,6H2,1-2H3.
What are the key properties of 8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 388.34 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yloxy-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).