4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C19H18N2O5 — CID 17237733

IUPAC4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESCOc1ccc(C2Nc3c(O)ccc([N+](=O)[O-])c3C3C=CCC32)cc1O
InChIInChI=1S/C19H18N2O5/c1-26-16-8-5-10(9-15(16)23)18-12-4-2-3-11(12)17-13(21(24)25)6-7-14(22)19(17)20-18/h2-3,5-9,11-12,18,20,22-23H,4H2,1H3
InChIKeyAWOYXDIVUXNFND-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.84
Rot. Bonds3

About 4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 17237733) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

Compound Name4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
PubChem CID17237733
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESCOc1ccc(C2Nc3c(O)ccc([N+](=O)[O-])c3C3C=CCC32)cc1O
InChIInChI=1S/C19H18N2O5/c1-26-16-8-5-10(9-15(16)23)18-12-4-2-3-11(12)17-13(21(24)25)6-7-14(22)19(17)20-18/h2-3,5-9,11-12,18,20,22-23H,4H2,1H3
InChIKeyAWOYXDIVUXNFND-UHFFFAOYSA-N
XLogP3.84
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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'}

Analyze 4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol with MolForge

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Related Compounds

9-nitro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17236897
2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17237745
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123375
4-(4-bromophenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236587
(3aR,4R,9bR)-6-methoxy-9-nitro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6979929
(3aS,4S,9bS)-4-(4-ethylphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896704
4-(6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N,N-dimethylaniline
CID 17237221
2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17237730
9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17241547
(3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7437972
(3aR,4S,9bR)-6-methoxy-9-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29126324
(3aS,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-6-methoxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126162079

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 17237733) is 4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.
What is the SMILES notation for 4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The canonical SMILES for 4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is COc1ccc(C2Nc3c(O)ccc([N+](=O)[O-])c3C3C=CCC32)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The InChIKey is AWOYXDIVUXNFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-26-16-8-5-10(9-15(16)23)18-12-4-2-3-11(12)17-13(21(24)25)6-7-14(22)19(17)20-18/h2-3,5-9,11-12,18,20,22-23H,4H2,1H3.
What are the key properties of 4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 354.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 17237733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).