[2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate

C22H22N2O5 — CID 17239817

IUPAC[2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate
SMILESCOc1cc(C2Nc3c(ccc([N+](=O)[O-])c3C)C3C=CCC32)ccc1OC(C)=O
InChIInChI=1S/C22H22N2O5/c1-12-18(24(26)27)9-8-17-15-5-4-6-16(15)22(23-21(12)17)14-7-10-19(29-13(2)25)20(11-14)28-3/h4-5,7-11,15-16,22-23H,6H2,1-3H3
InChIKeyFCYCVKJDWXQVFU-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.66
Rot. Bonds4

About [2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate

[2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate (PubChem CID 17239817) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate
PubChem CID17239817
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate
SMILESCOc1cc(C2Nc3c(ccc([N+](=O)[O-])c3C)C3C=CCC32)ccc1OC(C)=O
InChIInChI=1S/C22H22N2O5/c1-12-18(24(26)27)9-8-17-15-5-4-6-16(15)22(23-21(12)17)14-7-10-19(29-13(2)25)20(11-14)28-3/h4-5,7-11,15-16,22-23H,6H2,1-3H3
InChIKeyFCYCVKJDWXQVFU-UHFFFAOYSA-N
XLogP4.66
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.66
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenyl] acetate
CID 17239852
(3aR,4S,9bR)-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433687
2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17237745
[2-methoxy-4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate
CID 17239826
6-methyl-7-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244211
(3aR,4R,9bR)-6-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187952
(3aR,4S,9bS)-6-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6541805
(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 1131352
6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4143591
4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17237733
4-(6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17238248
1-[(3aR,4R,9bR)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 7111437

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate?
The IUPAC name of [2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate (CID 17239817) is [2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate?
The canonical SMILES for [2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate is COc1cc(C2Nc3c(ccc([N+](=O)[O-])c3C)C3C=CCC32)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate?
The InChIKey is FCYCVKJDWXQVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-12-18(24(26)27)9-8-17-15-5-4-6-16(15)22(23-21(12)17)14-7-10-19(29-13(2)25)20(11-14)28-3/h4-5,7-11,15-16,22-23H,6H2,1-3H3.
What are the key properties of [2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate?
[2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate has a molecular weight of 394.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(6-methyl-7-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate is sourced from PubChem (CID 17239817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).