5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C32H40ClN3O6 — CID 70040621

IUPAC5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(CCc2ccccc2)C(C)C)C1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C32H40ClN3O6/c1-20(2)35(16-15-23-11-9-8-10-12-23)18-32(5,6)19-42-31(38)28-22(4)34-21(3)27(30(37)41-7)29(28)25-17-24(36(39)40)13-14-26(25)33/h8-14,17,20,29,34H,15-16,18-19H2,1-7H3
InChIKeyLKPBGAJNLUIHJN-UHFFFAOYSA-N
MW598.14 g/mol
LogP6.18
Rot. Bonds12

About 5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70040621) has the molecular formula C32H40ClN3O6 and a molecular weight of 598.14 g/mol. Its IUPAC name is 5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70040621
Molecular FormulaC32H40ClN3O6
Molecular Weight598.14 g/mol
Exact Mass597.26
IUPAC Name5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(CCc2ccccc2)C(C)C)C1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C32H40ClN3O6/c1-20(2)35(16-15-23-11-9-8-10-12-23)18-32(5,6)19-42-31(38)28-22(4)34-21(3)27(30(37)41-7)29(28)25-17-24(36(39)40)13-14-26(25)33/h8-14,17,20,29,34H,15-16,18-19H2,1-7H3
InChIKeyLKPBGAJNLUIHJN-UHFFFAOYSA-N
XLogP6.18
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.14
LogP ≤ 56.18
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'}

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Related Compounds

dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
2-phenylethyl (4S)-4-(2-chloro-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1269148
5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70042052
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367552
dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid
CID 53390765
dimethyl 4-[2-[(E)-4-chlorobut-2-enoxy]-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14050497
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-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride
CID 85042892
ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate
CID 132530564
5-O-[2-[benzyl(trideuterio(113C)methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 131709073

Frequently Asked Questions

What is the IUPAC name of 5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70040621) is 5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(CCc2ccccc2)C(C)C)C1c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LKPBGAJNLUIHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O6/c1-20(2)35(16-15-23-11-9-8-10-12-23)18-32(5,6)19-42-31(38)28-22(4)34-21(3)27(30(37)41-7)29(28)25-17-24(36(39)40)13-14-26(25)33/h8-14,17,20,29,34H,15-16,18-19H2,1-7H3.
What are the key properties of 5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 598.14 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2,2-dimethyl-3-[2-phenylethyl(propan-2-yl)amino]propyl] 3-O-methyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70040621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).