[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate

C27H30N2O9 — CID 70484752

IUPAC[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate
SMILESCOC(COC(=O)OC1=C(C)NC(C)=C(OC(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C27H30N2O9/c1-16(2)36-27(31)38-25-18(4)28-17(3)24(23(25)20-12-9-13-21(14-20)29(32)33)37-26(30)35-15-22(34-5)19-10-7-6-8-11-19/h6-14,16,22-23,28H,15H2,1-5H3
InChIKeyBKBSZKUULDOUIK-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.85
Rot. Bonds9

About [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate

[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate (PubChem CID 70484752) has the molecular formula C27H30N2O9 and a molecular weight of 526.54 g/mol. Its IUPAC name is [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate
PubChem CID70484752
Molecular FormulaC27H30N2O9
Molecular Weight526.54 g/mol
Exact Mass526.20
IUPAC Name[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate
SMILESCOC(COC(=O)OC1=C(C)NC(C)=C(OC(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C27H30N2O9/c1-16(2)36-27(31)38-25-18(4)28-17(3)24(23(25)20-12-9-13-21(14-20)29(32)33)37-26(30)35-15-22(34-5)19-10-7-6-8-11-19/h6-14,16,22-23,28H,15H2,1-5H3
InChIKeyBKBSZKUULDOUIK-UHFFFAOYSA-N
XLogP5.85
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
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 [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate 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

[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935
[5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70570479
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate
CID 70573872
[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate
CID 70471189
[5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate
CID 70388119
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70500359
3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 18604960
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
5-O-(1-cyanoethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923825
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate?
The IUPAC name of [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate (CID 70484752) is [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate.
What is the SMILES notation for [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate?
The canonical SMILES for [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate is COC(COC(=O)OC1=C(C)NC(C)=C(OC(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate?
The InChIKey is BKBSZKUULDOUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O9/c1-16(2)36-27(31)38-25-18(4)28-17(3)24(23(25)20-12-9-13-21(14-20)29(32)33)37-26(30)35-15-22(34-5)19-10-7-6-8-11-19/h6-14,16,22-23,28H,15H2,1-5H3.
What are the key properties of [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate?
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate has a molecular weight of 526.54 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate is sourced from PubChem (CID 70484752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).