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

C19H18N2O2 — CID 1238371

IUPAC(3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C19H18N2O2/c1-12-4-2-6-16-15-5-3-7-17(15)19(20-18(12)16)13-8-10-14(11-9-13)21(22)23/h2-6,8-11,15,17,19-20H,7H2,1H3/t15-,17-,19-/m0/s1
InChIKeyJXKKNDYTETZPSK-IEZWGBDMSA-N
MW306.37 g/mol
LogP4.73
Rot. Bonds2

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

(3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 1238371) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID1238371
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C19H18N2O2/c1-12-4-2-6-16-15-5-3-7-17(15)19(20-18(12)16)13-8-10-14(11-9-13)21(22)23/h2-6,8-11,15,17,19-20H,7H2,1H3/t15-,17-,19-/m0/s1
InChIKeyJXKKNDYTETZPSK-IEZWGBDMSA-N
XLogP4.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.73
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,9bR)-6-chloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7115476
(3aR,4R,9bR)-6-bromo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124832361
(3aS,4R,9bR)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1321827
(3aS,4R,9bS)-6-ethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6980221
6-iodo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868871
(3aR,4S,9bS)-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749320
(3aR,4S,9bS)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896752
(4S)-4-(4-nitrophenyl)-6-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21229997
(3aR,4R,9bS)-4-(4-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11905381
(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160294
4-[(3aS,4R,9bS)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11904155
(3aS,4R,9bS)-N,N-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 11878251

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 1238371) is (3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is JXKKNDYTETZPSK-IEZWGBDMSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-12-4-2-6-16-15-5-3-7-17(15)19(20-18(12)16)13-8-10-14(11-9-13)21(22)23/h2-6,8-11,15,17,19-20H,7H2,1H3/t15-,17-,19-/m0/s1.
What are the key properties of (3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 306.37 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 1238371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).