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

C21H20N2O4 — CID 126176762

IUPACmethyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
SMILESCOC(=O)c1ccc(C)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2
InChIInChI=1S/C21H20N2O4/c1-12-9-10-17(21(24)27-2)18-15-7-4-8-16(15)20(22-19(12)18)13-5-3-6-14(11-13)23(25)26/h3-7,9-11,15-16,20,22H,8H2,1-2H3/t15-,16+,20+/m1/s1
InChIKeyVYUFFIRRACOMFD-GUXCAODWSA-N
MW364.40 g/mol
LogP4.52
Rot. Bonds3

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

methyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (PubChem CID 126176762) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
PubChem CID126176762
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
SMILESCOC(=O)c1ccc(C)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2
InChIInChI=1S/C21H20N2O4/c1-12-9-10-17(21(24)27-2)18-15-7-4-8-16(15)20(22-19(12)18)13-5-3-6-14(11-13)23(25)26/h3-7,9-11,15-16,20,22H,8H2,1-2H3/t15-,16+,20+/m1/s1
InChIKeyVYUFFIRRACOMFD-GUXCAODWSA-N
XLogP4.52
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (3aS,4S,9bR)-6-chloro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126174916
methyl (3aR,4R,9bS)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 11896697
methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7316616
(3aS,4S,9bR)-8,9-dimethyl-6-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40560366
(3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1131361
methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 99117292
methyl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6958972
methyl (3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 99734688
methyl (4S)-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 21229985
4-(3-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17240350
6-chloro-9-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3697246
(3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7329857

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The IUPAC name of methyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (CID 126176762) is methyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.
What is the SMILES notation for methyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The canonical SMILES for methyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is COC(=O)c1ccc(C)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2.
What is the InChIKey of methyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The InChIKey is VYUFFIRRACOMFD-GUXCAODWSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-9-10-17(21(24)27-2)18-15-7-4-8-16(15)20(22-19(12)18)13-5-3-6-14(11-13)23(25)26/h3-7,9-11,15-16,20,22H,8H2,1-2H3/t15-,16+,20+/m1/s1.
What are the key properties of methyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
methyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,9bR)-6-methyl-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is sourced from PubChem (CID 126176762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).