[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate

C30H31N3O6 — CID 70411917

IUPAC[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)NCCc2ccncc2)C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C30H31N3O6/c1-20-27(38-29(34)32-18-15-22-13-16-31-17-14-22)26(28(21(2)33-20)39-30(35)36-3)24-11-7-8-12-25(24)37-19-23-9-5-4-6-10-23/h4-14,16-17,26,33H,15,18-19H2,1-3H3,(H,32,34)
InChIKeyGXDIKHBKSHGSAK-UHFFFAOYSA-N
MW529.59 g/mol
LogP5.56
Rot. Bonds9

About [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate

[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70411917) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70411917
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Name[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)NCCc2ccncc2)C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C30H31N3O6/c1-20-27(38-29(34)32-18-15-22-13-16-31-17-14-22)26(28(21(2)33-20)39-30(35)36-3)24-11-7-8-12-25(24)37-19-23-9-5-4-6-10-23/h4-14,16-17,26,33H,15,18-19H2,1-3H3,(H,32,34)
InChIKeyGXDIKHBKSHGSAK-UHFFFAOYSA-N
XLogP5.56
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70411917) is [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)=C(OC(=O)NCCc2ccncc2)C1c1ccccc1OCc1ccccc1.
What is the InChIKey of [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is GXDIKHBKSHGSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-20-27(38-29(34)32-18-15-22-13-16-31-17-14-22)26(28(21(2)33-20)39-30(35)36-3)24-11-7-8-12-25(24)37-19-23-9-5-4-6-10-23/h4-14,16-17,26,33H,15,18-19H2,1-3H3,(H,32,34).
What are the key properties of [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 529.59 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70411917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).