(3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20ClN — CID 126175720

IUPAC(3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCc1cccc2c1N[C@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20ClN/c1-2-13-6-4-10-17-16-9-5-11-18(16)20(22-19(13)17)14-7-3-8-15(21)12-14/h3-10,12,16,18,20,22H,2,11H2,1H3/t16-,18+,20+/m0/s1
InChIKeyQVCZRZSGKIFVHW-ILZDJORESA-N
MW309.84 g/mol
LogP5.73
Rot. Bonds2

About (3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126175720) has the molecular formula C20H20ClN and a molecular weight of 309.84 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126175720
Molecular FormulaC20H20ClN
Molecular Weight309.84 g/mol
Exact Mass309.13
IUPAC Name(3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCc1cccc2c1N[C@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20ClN/c1-2-13-6-4-10-17-16-9-5-11-18(16)20(22-19(13)17)14-7-3-8-15(21)12-14/h3-10,12,16,18,20,22H,2,11H2,1H3/t16-,18+,20+/m0/s1
InChIKeyQVCZRZSGKIFVHW-ILZDJORESA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.84
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aS,4S,9bR)-6-ethyl-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164187
(3aS,4S,9bR)-6-ethyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126181352
(3aR,4S,9bR)-4-(3-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29120341
(3aS,4S,9bR)-4-(3-chlorophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7304901
methyl 4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 17238575
(3aS,4S,9bS)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 6924602
(3aS,4S,9bR)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 707378
(3aS,4S,9bR)-4-(3-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 7111542
(3aS,4R,9bR)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1321827
(3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6980221
(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144781
4-(3-chlorophenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17238655

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126175720) is (3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCc1cccc2c1N[C@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is QVCZRZSGKIFVHW-ILZDJORESA-N. The full InChI is InChI=1S/C20H20ClN/c1-2-13-6-4-10-17-16-9-5-11-18(16)20(22-19(13)17)14-7-3-8-15(21)12-14/h3-10,12,16,18,20,22H,2,11H2,1H3/t16-,18+,20+/m0/s1.
What are the key properties of (3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 309.84 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-4-(3-chlorophenyl)-6-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126175720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).