dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H29NO6 — CID 1351488

IUPACdibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C30H29NO6/c1-19-26(29(33)36-17-21-10-6-4-7-11-21)28(23-14-15-24(32)25(16-23)35-3)27(20(2)31-19)30(34)37-18-22-12-8-5-9-13-22/h4-16,28,31-32H,17-18H2,1-3H3
InChIKeyPVMSCNTYPXJGEX-UHFFFAOYSA-N
MW499.56 g/mol
LogP5.12
Rot. Bonds8

About dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1351488) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1351488
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Namedibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C30H29NO6/c1-19-26(29(33)36-17-21-10-6-4-7-11-21)28(23-14-15-24(32)25(16-23)35-3)27(20(2)31-19)30(34)37-18-22-12-8-5-9-13-22/h4-16,28,31-32H,17-18H2,1-3H3
InChIKeyPVMSCNTYPXJGEX-UHFFFAOYSA-N
XLogP5.12
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-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 dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 1351488) is dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COc1cc(C2C(C(=O)OCc3ccccc3)=C(C)NC(C)=C2C(=O)OCc2ccccc2)ccc1O.
What is the InChIKey of dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PVMSCNTYPXJGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-19-26(29(33)36-17-21-10-6-4-7-11-21)28(23-14-15-24(32)25(16-23)35-3)27(20(2)31-19)30(34)37-18-22-12-8-5-9-13-22/h4-16,28,31-32H,17-18H2,1-3H3.
What are the key properties of dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 499.56 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1351488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).