methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate

C20H27N3O7 — CID 58368717

IUPACmethyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(OC2CCC3(CC2)C(=O)N(C)CCN3C)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27N3O7/c1-21-9-10-22(2)20(19(21)25)7-5-13(6-8-20)30-17-11-14(18(24)29-4)15(23(26)27)12-16(17)28-3/h11-13H,5-10H2,1-4H3
InChIKeyLMGCENMYIQVDAT-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.85
Rot. Bonds5

About methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate

methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate (PubChem CID 58368717) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate
PubChem CID58368717
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Namemethyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(OC2CCC3(CC2)C(=O)N(C)CCN3C)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27N3O7/c1-21-9-10-22(2)20(19(21)25)7-5-13(6-8-20)30-17-11-14(18(24)29-4)15(23(26)27)12-16(17)28-3/h11-13H,5-10H2,1-4H3
InChIKeyLMGCENMYIQVDAT-UHFFFAOYSA-N
XLogP1.85
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.85
H-Bond Donors ≤ 50
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 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
CID 63937650
(3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid
CID 170164257
methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
CID 68655156
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
CID 167227558
(2-oxocyclohexyl) 4,5-dimethoxy-2-nitrobenzoate
CID 3306778
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7043380
[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2570393
cyclopentyl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 89436250
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583122
2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
CID 12630327

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate?
The IUPAC name of methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate (CID 58368717) is methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate?
The canonical SMILES for methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate is COC(=O)c1cc(OC2CCC3(CC2)C(=O)N(C)CCN3C)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate?
The InChIKey is LMGCENMYIQVDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O7/c1-21-9-10-22(2)20(19(21)25)7-5-13(6-8-20)30-17-11-14(18(24)29-4)15(23(26)27)12-16(17)28-3/h11-13H,5-10H2,1-4H3.
What are the key properties of methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate?
methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate has a molecular weight of 421.45 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)oxy]-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 58368717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).