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

C28H27N3O6 — CID 70411433

IUPAC[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)Nc2ccccn2)C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H27N3O6/c1-18-25(36-27(32)31-23-15-9-10-16-29-23)24(26(19(2)30-18)37-28(33)34-3)21-13-7-8-14-22(21)35-17-20-11-5-4-6-12-20/h4-16,24,30H,17H2,1-3H3,(H,29,31,32)
InChIKeyNXQKOCILNYVIID-UHFFFAOYSA-N
MW501.54 g/mol
LogP5.84
Rot. Bonds7

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

[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70411433) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70411433
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Name[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)Nc2ccccn2)C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H27N3O6/c1-18-25(36-27(32)31-23-15-9-10-16-29-23)24(26(19(2)30-18)37-28(33)34-3)21-13-7-8-14-22(21)35-17-20-11-5-4-6-12-20/h4-16,24,30H,17H2,1-3H3,(H,29,31,32)
InChIKeyNXQKOCILNYVIID-UHFFFAOYSA-N
XLogP5.84
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.84
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-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70411433) is [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)=C(OC(=O)Nc2ccccn2)C1c1ccccc1OCc1ccccc1.
What is the InChIKey of [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is NXQKOCILNYVIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-18-25(36-27(32)31-23-15-9-10-16-29-23)24(26(19(2)30-18)37-28(33)34-3)21-13-7-8-14-22(21)35-17-20-11-5-4-6-12-20/h4-16,24,30H,17H2,1-3H3,(H,29,31,32).
What are the key properties of [2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 501.54 g/mol, XLogP of 5.84, 7 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-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70411433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).