4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C23H24N2O4 — CID 17241636

IUPAC4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccccc1C1Nc2c(OCC3CCCO3)cccc2C2C=CCC21
InChIInChI=1S/C23H24N2O4/c26-25(27)20-11-2-1-7-19(20)22-17-9-3-8-16(17)18-10-4-12-21(23(18)24-22)29-14-15-6-5-13-28-15/h1-4,7-8,10-12,15-17,22,24H,5-6,9,13-14H2
InChIKeyAMUNQKGGFHNDBU-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.98
Rot. Bonds5

About 4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241636) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17241636
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccccc1C1Nc2c(OCC3CCCO3)cccc2C2C=CCC21
InChIInChI=1S/C23H24N2O4/c26-25(27)20-11-2-1-7-19(20)22-17-9-3-8-16(17)18-10-4-12-21(23(18)24-22)29-14-15-6-5-13-28-15/h1-4,7-8,10-12,15-17,22,24H,5-6,9,13-14H2
InChIKeyAMUNQKGGFHNDBU-UHFFFAOYSA-N
XLogP4.98
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244458
(3aR,4S,9bS)-6-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11878410
(3aS,4S,9bR)-6-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160294
(3aS,4S,9bR)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7316641
(3aS,4S,9bS)-6-bromo-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11896700
(3aR,4S,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7108445
4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 4232777
(3aR,4S,9bS)-4-naphthalen-1-yl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899082
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241544
(3aR,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7070699
ethyl (3aS,4R,9bR)-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 1253582

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241636) is 4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccccc1C1Nc2c(OCC3CCCO3)cccc2C2C=CCC21.
What is the InChIKey of 4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is AMUNQKGGFHNDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-25(27)20-11-2-1-7-19(20)22-17-9-3-8-16(17)18-10-4-12-21(23(18)24-22)29-14-15-6-5-13-28-15/h1-4,7-8,10-12,15-17,22,24H,5-6,9,13-14H2.
What are the key properties of 4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 392.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).