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

C19H18N2O3 — CID 6542448

IUPAC(3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C19H18N2O3/c1-24-17-10-4-9-16-14-7-3-8-15(14)18(20-19(16)17)12-5-2-6-13(11-12)21(22)23/h2-7,9-11,14-15,18,20H,8H2,1H3/t14-,15+,18+/m1/s1
InChIKeyHQFYDZBANYJBNB-VKJFTORMSA-N
MW322.36 g/mol
LogP4.43
Rot. Bonds3

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

(3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 6542448) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID6542448
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C19H18N2O3/c1-24-17-10-4-9-16-14-7-3-8-15(14)18(20-19(16)17)12-5-2-6-13(11-12)21(22)23/h2-7,9-11,14-15,18,20H,8H2,1H3/t14-,15+,18+/m1/s1
InChIKeyHQFYDZBANYJBNB-VKJFTORMSA-N
XLogP4.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.43
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)-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749320
(3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1131361
(3aS,4R,9bR)-6-chloro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7115491
6-fluoro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136810
(3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 28587605
6-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2846871
(3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6982563
(3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7329857
7-chloro-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 23937051
(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 124677871
4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17240350
(3aR,4S,9bR)-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433687

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 6542448) is (3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is HQFYDZBANYJBNB-VKJFTORMSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-24-17-10-4-9-16-14-7-3-8-15(14)18(20-19(16)17)12-5-2-6-13(11-12)21(22)23/h2-7,9-11,14-15,18,20H,8H2,1H3/t14-,15+,18+/m1/s1.
What are the key properties of (3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 322.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 6542448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).