(3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C22H24N2O3 — CID 126180071

IUPAC(3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(C(C)C)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C22H24N2O3/c1-13(2)14-7-9-15(10-8-14)21-18-6-4-5-17(18)19-11-16(24(25)26)12-20(27-3)22(19)23-21/h4-5,7-13,17-18,21,23H,6H2,1-3H3/t17-,18-,21-/m1/s1
InChIKeyKGXHXBZDWHEDHY-DBXWQHBBSA-N
MW364.45 g/mol
LogP5.55
Rot. Bonds4

About (3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126180071) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126180071
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(C(C)C)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C22H24N2O3/c1-13(2)14-7-9-15(10-8-14)21-18-6-4-5-17(18)19-11-16(24(25)26)12-20(27-3)22(19)23-21/h4-5,7-13,17-18,21,23H,6H2,1-3H3/t17-,18-,21-/m1/s1
InChIKeyKGXHXBZDWHEDHY-DBXWQHBBSA-N
XLogP5.55
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.55
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'}

Analyze (3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

4-(4-bromophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868252
(3aS,4R,9bR)-4-(3,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193798
6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4143591
methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11879997
(3aR,4S,9bR)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 39373750
(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40636960
(3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 28587605
6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868161
(3aR,4S,9bR)-4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124556820
4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 5203144
(3aR,4R,9bS)-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11888857
(3aR,4S,9bS)-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749320

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126180071) is (3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(C(C)C)cc1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is KGXHXBZDWHEDHY-DBXWQHBBSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-13(2)14-7-9-15(10-8-14)21-18-6-4-5-17(18)19-11-16(24(25)26)12-20(27-3)22(19)23-21/h4-5,7-13,17-18,21,23H,6H2,1-3H3/t17-,18-,21-/m1/s1.
What are the key properties of (3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 364.45 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126180071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).