(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H17Cl2NO — CID 7069035

IUPAC(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C19H17Cl2NO/c1-23-16-10-4-7-13-11-5-2-6-12(11)18(22-19(13)16)14-8-3-9-15(20)17(14)21/h2-5,7-12,18,22H,6H2,1H3/t11-,12+,18+/m1/s1
InChIKeyHUEJRZIDSOSUHH-SOZUMNATSA-N
MW346.26 g/mol
LogP5.83
Rot. Bonds2

About (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7069035) has the molecular formula C19H17Cl2NO and a molecular weight of 346.26 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID7069035
Molecular FormulaC19H17Cl2NO
Molecular Weight346.26 g/mol
Exact Mass345.07
IUPAC Name(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C19H17Cl2NO/c1-23-16-10-4-7-13-11-5-2-6-12(11)18(22-19(13)16)14-8-3-9-15(20)17(14)21/h2-5,7-12,18,22H,6H2,1H3/t11-,12+,18+/m1/s1
InChIKeyHUEJRZIDSOSUHH-SOZUMNATSA-N
XLogP5.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.26
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242820
(3aR,4S,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6973768
(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6550130
(3aS,4S,9bR)-7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678009
(3aS,4S,9bS)-7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40544257
7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 23770632
(3aR,4R,9bS)-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11888857
(3aR,4S,9bS)-4-(2,3-dichlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656079
6-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2846871
(3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 100910993
(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51422809
methyl (3aR,4S,9bS)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 40655194

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7069035) is (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is HUEJRZIDSOSUHH-SOZUMNATSA-N. The full InChI is InChI=1S/C19H17Cl2NO/c1-23-16-10-4-7-13-11-5-2-6-12(11)18(22-19(13)16)14-8-3-9-15(20)17(14)21/h2-5,7-12,18,22H,6H2,1H3/t11-,12+,18+/m1/s1.
What are the key properties of (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 346.26 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7069035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).