5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C35H37Cl2N3O4 — CID 19871260

IUPAC5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C35H37Cl2N3O4/c1-23-29(34(41)43-3)31(27-15-10-16-28(36)32(27)37)30(24(2)38-23)35(42)44-22-21-39-17-19-40(20-18-39)33(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-16,31,33,38H,17-22H2,1-3H3
InChIKeyJLIMBSIIXONJIB-UHFFFAOYSA-N
MW634.60 g/mol
LogP6.35
Rot. Bonds9

About 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19871260) has the molecular formula C35H37Cl2N3O4 and a molecular weight of 634.60 g/mol. Its IUPAC name is 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19871260
Molecular FormulaC35H37Cl2N3O4
Molecular Weight634.60 g/mol
Exact Mass633.22
IUPAC Name5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C35H37Cl2N3O4/c1-23-29(34(41)43-3)31(27-15-10-16-28(36)32(27)37)30(24(2)38-23)35(42)44-22-21-39-17-19-40(20-18-39)33(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-16,31,33,38H,17-22H2,1-3H3
InChIKeyJLIMBSIIXONJIB-UHFFFAOYSA-N
XLogP6.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-O-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 150197179
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 59993586
5-O-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70474990
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228
5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88523477
3-O-methyl 5-O-(2-methylprop-2-enyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70082073
3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70527837
5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25054141
5-O-(butanoyloxymethyl) 3-O-methyl (4S)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22884799

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19871260) is 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JLIMBSIIXONJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O4/c1-23-29(34(41)43-3)31(27-15-10-16-28(36)32(27)37)30(24(2)38-23)35(42)44-22-21-39-17-19-40(20-18-39)33(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-16,31,33,38H,17-22H2,1-3H3.
What are the key properties of 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 634.60 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19871260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).