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

C20H19ClN2O3 — CID 7437972

IUPAC(3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc([C@@H]2Nc3c(C)ccc(Cl)c3[C@@H]3C=CC[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN2O3/c1-11-6-8-15(21)18-13-4-3-5-14(13)20(22-19(11)18)12-7-9-17(26-2)16(10-12)23(24)25/h3-4,6-10,13-14,20,22H,5H2,1-2H3/t13-,14-,20+/m1/s1
InChIKeyWJVGSUCJCMONIQ-JZKQVHKSSA-N
MW370.84 g/mol
LogP5.39
Rot. Bonds3

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

(3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7437972) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID7437972
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1ccc([C@@H]2Nc3c(C)ccc(Cl)c3[C@@H]3C=CC[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN2O3/c1-11-6-8-15(21)18-13-4-3-5-14(13)20(22-19(11)18)12-7-9-17(26-2)16(10-12)23(24)25/h3-4,6-10,13-14,20,22H,5H2,1-2H3/t13-,14-,20+/m1/s1
InChIKeyWJVGSUCJCMONIQ-JZKQVHKSSA-N
XLogP5.39
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.84
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123370
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123375
(3aR,4S,9bR)-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433687
(3aS,4R,9bR)-6,9-dichloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677827
9-chloro-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136791
(3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1131361
6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4143591
(3aS,4S,9bR)-8-chloro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1131322
(3aR,4R,9bR)-6-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187952
(3aR,4S,9bS)-6-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6541805
(4S)-4-(3-chlorophenyl)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215835

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7437972) is (3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc([C@@H]2Nc3c(C)ccc(Cl)c3[C@@H]3C=CC[C@H]32)cc1[N+](=O)[O-].
What is the InChIKey of (3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is WJVGSUCJCMONIQ-JZKQVHKSSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-11-6-8-15(21)18-13-4-3-5-14(13)20(22-19(11)18)12-7-9-17(26-2)16(10-12)23(24)25/h3-4,6-10,13-14,20,22H,5H2,1-2H3/t13-,14-,20+/m1/s1.
What are the key properties of (3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 370.84 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7437972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).