dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate

C20H26N4O7 — CID 101027500

IUPACdimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C=C(N2CCOCC2)[C@@H](C(=O)OC)[C@@H]1Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C20H26N4O7/c1-12-9-15(22-5-7-31-8-6-22)18(20(26)30-4)14(17(12)19(25)29-3)11-23-13(2)21-10-16(23)24(27)28/h9-10,14,18H,5-8,11H2,1-4H3/t14-,18+/m1/s1
InChIKeyNZOUMDIZEHFNDN-KDOFPFPSSA-N
MW434.45 g/mol
LogP1.22
Rot. Bonds6

About dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate

dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 101027500) has the molecular formula C20H26N4O7 and a molecular weight of 434.45 g/mol. Its IUPAC name is dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID101027500
Molecular FormulaC20H26N4O7
Molecular Weight434.45 g/mol
Exact Mass434.18
IUPAC Namedimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C=C(N2CCOCC2)[C@@H](C(=O)OC)[C@@H]1Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C20H26N4O7/c1-12-9-15(22-5-7-31-8-6-22)18(20(26)30-4)14(17(12)19(25)29-3)11-23-13(2)21-10-16(23)24(27)28/h9-10,14,18H,5-8,11H2,1-4H3/t14-,18+/m1/s1
InChIKeyNZOUMDIZEHFNDN-KDOFPFPSSA-N
XLogP1.22
TPSA126.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate 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 dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate (CID 101027500) is dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate is COC(=O)C1=C(C)C=C(N2CCOCC2)[C@@H](C(=O)OC)[C@@H]1Cn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is NZOUMDIZEHFNDN-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H26N4O7/c1-12-9-15(22-5-7-31-8-6-22)18(20(26)30-4)14(17(12)19(25)29-3)11-23-13(2)21-10-16(23)24(27)28/h9-10,14,18H,5-8,11H2,1-4H3/t14-,18+/m1/s1.
What are the key properties of dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 434.45 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S)-4-methyl-2-[(2-methyl-5-nitroimidazol-1-yl)methyl]-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 101027500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).