4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

C19H18N2O4 — CID 17242850

IUPAC4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESCOc1ccccc1C1Nc2c(O)cc([N+](=O)[O-])cc2C2C=CCC21
InChIInChI=1S/C19H18N2O4/c1-25-17-8-3-2-5-14(17)18-13-7-4-6-12(13)15-9-11(21(23)24)10-16(22)19(15)20-18/h2-6,8-10,12-13,18,20,22H,7H2,1H3
InChIKeyGOYXCMUKRXFIBY-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.14
Rot. Bonds3

About 4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol

4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (PubChem CID 17242850) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
PubChem CID17242850
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
SMILESCOc1ccccc1C1Nc2c(O)cc([N+](=O)[O-])cc2C2C=CCC21
InChIInChI=1S/C19H18N2O4/c1-25-17-8-3-2-5-14(17)18-13-7-4-6-12(13)15-9-11(21(23)24)10-16(22)19(15)20-18/h2-6,8-10,12-13,18,20,22H,7H2,1H3
InChIKeyGOYXCMUKRXFIBY-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'}

Analyze 4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol with MolForge

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Related Compounds

4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17236283
(3aR,4R,9bS)-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11888857
2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17237730
(3aR,4S,9bR)-6-methoxy-8-nitro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7235784
6-methoxy-8-nitro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2948387
(3aS,4S,9bS)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40636960
(3aR,4S,9bR)-4-(2-chloro-5-nitrophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 39373750
(3aS,4R,9bR)-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6542448
4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 5203144
(3aR,4S,9bR)-4-(2,4-dichlorophenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124556820
(3aR,4S,9bS)-6-methoxy-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 749320
6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241544

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The IUPAC name of 4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol (CID 17242850) is 4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol.
What is the SMILES notation for 4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The canonical SMILES for 4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is COc1ccccc1C1Nc2c(O)cc([N+](=O)[O-])cc2C2C=CCC21.
What is the InChIKey of 4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
The InChIKey is GOYXCMUKRXFIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-17-8-3-2-5-14(17)18-13-7-4-6-12(13)15-9-11(21(23)24)10-16(22)19(15)20-18/h2-6,8-10,12-13,18,20,22H,7H2,1H3.
What are the key properties of 4-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol?
4-(2-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-(2-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol is sourced from PubChem (CID 17242850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).