(3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H13Cl4N — CID 6566466

IUPAC(3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1cc(Cl)c2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1Cl)N2
InChIInChI=1S/C18H13Cl4N/c19-9-7-13-10-3-1-4-11(10)17(23-18(13)15(21)8-9)12-5-2-6-14(20)16(12)22/h1-3,5-8,10-11,17,23H,4H2/t10-,11-,17+/m0/s1
InChIKeyBIORLBXGJKUVSB-PSVSLLHZSA-N
MW385.12 g/mol
LogP7.13
Rot. Bonds1

About (3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6566466) has the molecular formula C18H13Cl4N and a molecular weight of 385.12 g/mol. Its IUPAC name is (3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID6566466
Molecular FormulaC18H13Cl4N
Molecular Weight385.12 g/mol
Exact Mass382.98
IUPAC Name(3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1cc(Cl)c2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1Cl)N2
InChIInChI=1S/C18H13Cl4N/c19-9-7-13-10-3-1-4-11(10)17(23-18(13)15(21)8-9)12-5-2-6-14(20)16(12)22/h1-3,5-8,10-11,17,23H,4H2/t10-,11-,17+/m0/s1
InChIKeyBIORLBXGJKUVSB-PSVSLLHZSA-N
XLogP7.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.12
LogP ≤ 57.13
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'}

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Related Compounds

6,8-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3116381
(3aS,4R,9bR)-6,8-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1240341
(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
(3aR,4R,9bR)-6,8,9-trichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29125783
(3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11887897
(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51422809
(3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 100910993
(3aR,4S,9bS)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171808
(3aR,4S,9bR)-8-bromo-4-(2,3-dichlorophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171805
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6566466) is (3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1cc(Cl)c2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1Cl)N2.
What is the InChIKey of (3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is BIORLBXGJKUVSB-PSVSLLHZSA-N. The full InChI is InChI=1S/C18H13Cl4N/c19-9-7-13-10-3-1-4-11(10)17(23-18(13)15(21)8-9)12-5-2-6-14(20)16(12)22/h1-3,5-8,10-11,17,23H,4H2/t10-,11-,17+/m0/s1.
What are the key properties of (3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 385.12 g/mol, XLogP of 7.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6566466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).