5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C29H34ClFN2O4 — CID 10098469

IUPAC5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1cc(Cl)ccc1F
InChIInChI=1S/C29H34ClFN2O4/c1-18-24(27(34)36-6)26(22-14-21(30)12-13-23(22)31)25(19(2)32-18)28(35)37-17-29(3,4)16-33(5)15-20-10-8-7-9-11-20/h7-14,26,32H,15-17H2,1-6H3
InChIKeyWZWFRKXESXCACF-UHFFFAOYSA-N
MW529.05 g/mol
LogP5.59
Rot. Bonds9

About 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10098469) has the molecular formula C29H34ClFN2O4 and a molecular weight of 529.05 g/mol. Its IUPAC name is 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10098469
Molecular FormulaC29H34ClFN2O4
Molecular Weight529.05 g/mol
Exact Mass528.22
IUPAC Name5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1cc(Cl)ccc1F
InChIInChI=1S/C29H34ClFN2O4/c1-18-24(27(34)36-6)26(22-14-21(30)12-13-23(22)31)25(19(2)32-18)28(35)37-17-29(3,4)16-33(5)15-20-10-8-7-9-11-20/h7-14,26,32H,15-17H2,1-6H3
InChIKeyWZWFRKXESXCACF-UHFFFAOYSA-N
XLogP5.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.05
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10098469) is 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1cc(Cl)ccc1F.
What is the InChIKey of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WZWFRKXESXCACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN2O4/c1-18-24(27(34)36-6)26(22-14-21(30)12-13-23(22)31)25(19(2)32-18)28(35)37-17-29(3,4)16-33(5)15-20-10-8-7-9-11-20/h7-14,26,32H,15-17H2,1-6H3.
What are the key properties of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 529.05 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(5-chloro-2-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10098469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).