4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C19H18N2O4 — CID 17236283

IUPAC4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESCOc1ccc(C2Nc3c(O)cc([N+](=O)[O-])cc3C3C=CCC32)cc1
InChIInChI=1S/C19H18N2O4/c1-25-13-7-5-11(6-8-13)18-15-4-2-3-14(15)16-9-12(21(23)24)10-17(22)19(16)20-18/h2-3,5-10,14-15,18,20,22H,4H2,1H3
InChIKeyNPJHLOQWRNFQEL-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.14
Rot. Bonds3

About 4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 17236283) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
PubChem CID17236283
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESCOc1ccc(C2Nc3c(O)cc([N+](=O)[O-])cc3C3C=CCC32)cc1
InChIInChI=1S/C19H18N2O4/c1-25-13-7-5-11(6-8-13)18-15-4-2-3-14(15)16-9-12(21(23)24)10-17(22)19(16)20-18/h2-3,5-10,14-15,18,20,22H,4H2,1H3
InChIKeyNPJHLOQWRNFQEL-UHFFFAOYSA-N
XLogP4.14
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17242850
4-[4-(diethylamino)phenyl]-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17238888
2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17237730
4-(4-bromophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2868252
(3aR,4S,9bR)-6-methoxy-8-nitro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126180071
methyl 4-[(3aS,4R,9bS)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11879997
6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4143591
(3aS,4R,9bR)-4-(4-fluorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7442153
(3aS,4R,9bR)-4-(3,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193798
(3aS,4S,9bR)-4-(4-chlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29121824
(3aR,4R,9bR)-6-chloro-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126158860
4-[(3aS,4S,9bS)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 51412697

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The IUPAC name of 4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 17236283) is 4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.
What is the SMILES notation for 4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The canonical SMILES for 4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is COc1ccc(C2Nc3c(O)cc([N+](=O)[O-])cc3C3C=CCC32)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The InChIKey is NPJHLOQWRNFQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-13-7-5-11(6-8-13)18-15-4-2-3-14(15)16-9-12(21(23)24)10-17(22)19(16)20-18/h2-3,5-10,14-15,18,20,22H,4H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol has a molecular weight of 338.36 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 17236283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).