ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C22H22N2O5 — CID 1131319

IUPACethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(OC)c([N+](=O)[O-])c1)N2
InChIInChI=1S/C22H22N2O5/c1-3-29-22(25)14-7-9-18-17(11-14)15-5-4-6-16(15)21(23-18)13-8-10-20(28-2)19(12-13)24(26)27/h4-5,7-12,15-16,21,23H,3,6H2,1-2H3/t15-,16+,21-/m0/s1
InChIKeyIKLGKAYKRLAFHQ-MRUHUIDDSA-N
MW394.43 g/mol
LogP4.61
Rot. Bonds5

About ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 1131319) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
PubChem CID1131319
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(OC)c([N+](=O)[O-])c1)N2
InChIInChI=1S/C22H22N2O5/c1-3-29-22(25)14-7-9-18-17(11-14)15-5-4-6-16(15)21(23-18)13-8-10-20(28-2)19(12-13)24(26)27/h4-5,7-12,15-16,21,23H,3,6H2,1-2H3/t15-,16+,21-/m0/s1
InChIKeyIKLGKAYKRLAFHQ-MRUHUIDDSA-N
XLogP4.61
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(3aR,4R,9bR)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 7111437
(3aS,4S,9bS)-8-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6924539
(3aS,4S,9bR)-8-chloro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1131322
4-(8-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 3136750
ethyl (3aS,4R,9bR)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 26108990
ethyl (3aR,4R,9bS)-4-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1256641
butyl (3aS,4R,9bS)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6779698
[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 99734461
4-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771381
4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241873
methyl (3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 99734688
methyl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6958972

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The IUPAC name of ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 1131319) is ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The canonical SMILES for ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(OC)c([N+](=O)[O-])c1)N2.
What is the InChIKey of ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
The InChIKey is IKLGKAYKRLAFHQ-MRUHUIDDSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-29-22(25)14-7-9-18-17(11-14)15-5-4-6-16(15)21(23-18)13-8-10-20(28-2)19(12-13)24(26)27/h4-5,7-12,15-16,21,23H,3,6H2,1-2H3/t15-,16+,21-/m0/s1.
What are the key properties of ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?
ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,9bS)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 1131319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).