6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C16H20N2O3 — CID 2868161

IUPAC6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([N+](=O)[O-])cc2c1NC(C(C)C)C1CC=CC21
InChIInChI=1S/C16H20N2O3/c1-9(2)15-12-6-4-5-11(12)13-7-10(18(19)20)8-14(21-3)16(13)17-15/h4-5,7-9,11-12,15,17H,6H2,1-3H3
InChIKeyHIBSMHBAVKHZQH-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.71
Rot. Bonds3

About 6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2868161) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2868161
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([N+](=O)[O-])cc2c1NC(C(C)C)C1CC=CC21
InChIInChI=1S/C16H20N2O3/c1-9(2)15-12-6-4-5-11(12)13-7-10(18(19)20)8-14(21-3)16(13)17-15/h4-5,7-9,11-12,15,17H,6H2,1-3H3
InChIKeyHIBSMHBAVKHZQH-UHFFFAOYSA-N
XLogP3.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.71
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 6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126180071
(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-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 39373750
4-(4-bromophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868252
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
4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 5203144
(3aR,4S,9bR)-6-methoxy-8-nitro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7235784
(3aS,4R,9bR)-4-(3,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193798
(3aR,4S,9bR)-4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124556820
6-methoxy-8-nitro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2948387
(3aR,4R,9bS)-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11888857

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2868161) is 6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([N+](=O)[O-])cc2c1NC(C(C)C)C1CC=CC21.
What is the InChIKey of 6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is HIBSMHBAVKHZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9(2)15-12-6-4-5-11(12)13-7-10(18(19)20)8-14(21-3)16(13)17-15/h4-5,7-9,11-12,15,17H,6H2,1-3H3.
What are the key properties of 6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 288.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-8-nitro-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2868161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).