ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C21H20N2O4 — CID 1201916

IUPACethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCCOC(=O)c1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C21H20N2O4/c1-2-27-21(24)18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(12-10-13)23(25)26/h3-5,7-12,15-16,19,22H,2,6H2,1H3/t15-,16+,19-/m0/s1
InChIKeySZAVPYCBCXMPCA-FCEWJHQRSA-N
MW364.40 g/mol
LogP4.60
Rot. Bonds4

About ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 1201916) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
PubChem CID1201916
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
SMILESCCOC(=O)c1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C21H20N2O4/c1-2-27-21(24)18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(12-10-13)23(25)26/h3-5,7-12,15-16,19,22H,2,6H2,1H3/t15-,16+,19-/m0/s1
InChIKeySZAVPYCBCXMPCA-FCEWJHQRSA-N
XLogP4.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.60
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

ethyl (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7122801
ethyl (4S)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 21215696
ethyl (3aS,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 1253582
(3aS,4R,9bS)-N,N-dimethyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 11878251
(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
naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7984995
(3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1238371
ethyl (3aS,4S,9bR)-4-(3-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 126169836
(3aR,4S,9bS)-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749320
(3aR,4R,9bR)-6-bromo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124832361
(3aR,4S,9bR)-6-chloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7115476

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The IUPAC name of ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 1201916) is ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The canonical SMILES for ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is CCOC(=O)c1cccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21.
What is the InChIKey of ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
The InChIKey is SZAVPYCBCXMPCA-FCEWJHQRSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-27-21(24)18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(12-10-13)23(25)26/h3-5,7-12,15-16,19,22H,2,6H2,1H3/t15-,16+,19-/m0/s1.
What are the key properties of ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?
ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 1201916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).