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

C20H19ClN2O2 — CID 29123370

IUPAC(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc(C)c2c1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H19ClN2O2/c1-11-6-7-12(2)19-18(11)14-4-3-5-15(14)20(22-19)13-8-9-16(21)17(10-13)23(24)25/h3-4,6-10,14-15,20,22H,5H2,1-2H3/t14-,15-,20-/m1/s1
InChIKeyPDQUCQHVEIZJIT-STXHMFSFSA-N
MW354.84 g/mol
LogP5.69
Rot. Bonds2

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

(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 29123370) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID29123370
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1ccc(C)c2c1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H19ClN2O2/c1-11-6-7-12(2)19-18(11)14-4-3-5-15(14)20(22-19)13-8-9-16(21)17(10-13)23(24)25/h3-4,6-10,14-15,20,22H,5H2,1-2H3/t14-,15-,20-/m1/s1
InChIKeyPDQUCQHVEIZJIT-STXHMFSFSA-N
XLogP5.69
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.84
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methoxy-9-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126166147
(3aS,4R,9bR)-6,9-dichloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677827
(3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7437972
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-6,8-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655748
(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655787
(4S)-4-(3-chlorophenyl)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215835
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123375
(3aS,4R,9bS)-6,7-dichloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100400
6-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240124
(3aS,4R,9bS)-4-(4-chloro-3-nitrophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656441
(3aS,4R,9bS)-6-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100240
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677753

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 29123370) is (3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc(C)c2c1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is PDQUCQHVEIZJIT-STXHMFSFSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-11-6-7-12(2)19-18(11)14-4-3-5-15(14)20(22-19)13-8-9-16(21)17(10-13)23(24)25/h3-4,6-10,14-15,20,22H,5H2,1-2H3/t14-,15-,20-/m1/s1.
What are the key properties of (3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 354.84 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 29123370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).