methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate

C22H24N2O7 — CID 67907025

IUPACmethyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate
SMILESCOC(=O)OC1=C(C)NC2=C(C(=O)OC3(CCCCC3)C2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O7/c1-13-19(30-21(26)29-2)17(14-8-4-5-9-16(14)24(27)28)18-15(23-13)12-22(31-20(18)25)10-6-3-7-11-22/h4-5,8-9,17,23H,3,6-7,10-12H2,1-2H3
InChIKeyUXYJUEFHDFGLRL-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.20
Rot. Bonds3

About methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate

methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate (PubChem CID 67907025) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate
PubChem CID67907025
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Namemethyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate
SMILESCOC(=O)OC1=C(C)NC2=C(C(=O)OC3(CCCCC3)C2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N2O7/c1-13-19(30-21(26)29-2)17(14-8-4-5-9-16(14)24(27)28)18-15(23-13)12-22(31-20(18)25)10-6-3-7-11-22/h4-5,8-9,17,23H,3,6-7,10-12H2,1-2H3
InChIKeyUXYJUEFHDFGLRL-UHFFFAOYSA-N
XLogP4.20
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate?
The IUPAC name of methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate (CID 67907025) is methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate.
What is the SMILES notation for methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate?
The canonical SMILES for methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate is COC(=O)OC1=C(C)NC2=C(C(=O)OC3(CCCCC3)C2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate?
The InChIKey is UXYJUEFHDFGLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-13-19(30-21(26)29-2)17(14-8-4-5-9-16(14)24(27)28)18-15(23-13)12-22(31-20(18)25)10-6-3-7-11-22/h4-5,8-9,17,23H,3,6-7,10-12H2,1-2H3.
What are the key properties of methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate?
methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate has a molecular weight of 428.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate is sourced from PubChem (CID 67907025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).