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

C25H21Cl2NS — CID 126180951

IUPAC(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc([C@@H]2Nc3ccc(CSc4ccccc4)cc3[C@H]3C=CC[C@@H]32)cc1Cl
InChIInChI=1S/C25H21Cl2NS/c26-22-11-10-17(14-23(22)27)25-20-8-4-7-19(20)21-13-16(9-12-24(21)28-25)15-29-18-5-2-1-3-6-18/h1-7,9-14,19-20,25,28H,8,15H2/t19-,20-,25-/m0/s1
InChIKeyNTEVBSSRYWXJPH-RLSLOFABSA-N
MW438.42 g/mol
LogP8.11
Rot. Bonds4

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

(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126180951) has the molecular formula C25H21Cl2NS and a molecular weight of 438.42 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126180951
Molecular FormulaC25H21Cl2NS
Molecular Weight438.42 g/mol
Exact Mass437.08
IUPAC Name(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc([C@@H]2Nc3ccc(CSc4ccccc4)cc3[C@H]3C=CC[C@@H]32)cc1Cl
InChIInChI=1S/C25H21Cl2NS/c26-22-11-10-17(14-23(22)27)25-20-8-4-7-19(20)21-13-16(9-12-24(21)28-25)15-29-18-5-2-1-3-6-18/h1-7,9-14,19-20,25,28H,8,15H2/t19-,20-,25-/m0/s1
InChIKeyNTEVBSSRYWXJPH-RLSLOFABSA-N
XLogP8.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 58.11
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

4-(4-fluorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3704633
(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126166014
(3aR,4S,9bR)-4-(4-chlorophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164162
8-chloro-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240746
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156638
(3aR,4R,9bR)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6919311
(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 668739
(3aS,4S,9bR)-4-(4-bromophenyl)-6-methyl-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126167191
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157373
(3aR,4R,9bS)-4-(4-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11880302
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124833639
4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240134

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126180951) is (3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1ccc([C@@H]2Nc3ccc(CSc4ccccc4)cc3[C@H]3C=CC[C@@H]32)cc1Cl.
What is the InChIKey of (3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is NTEVBSSRYWXJPH-RLSLOFABSA-N. The full InChI is InChI=1S/C25H21Cl2NS/c26-22-11-10-17(14-23(22)27)25-20-8-4-7-19(20)21-13-16(9-12-24(21)28-25)15-29-18-5-2-1-3-6-18/h1-7,9-14,19-20,25,28H,8,15H2/t19-,20-,25-/m0/s1.
What are the key properties of (3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 438.42 g/mol, XLogP of 8.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-4-(3,4-dichlorophenyl)-8-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126180951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).