[4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate

C39H40N4O7 — CID 70472718

IUPAC[4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate
SMILESCC1=C(OC(=O)OCCCc2cccnc2)C(c2ccc(C(=O)NCc3ccccc3)cc2)C(OC(=O)OCCCc2cccnc2)=C(C)N1
InChIInChI=1S/C39H40N4O7/c1-27-35(49-38(45)47-22-8-14-29-12-6-20-40-24-29)34(32-16-18-33(19-17-32)37(44)42-26-31-10-4-3-5-11-31)36(28(2)43-27)50-39(46)48-23-9-15-30-13-7-21-41-25-30/h3-7,10-13,16-21,24-25,34,43H,8-9,14-15,22-23,26H2,1-2H3,(H,42,44)
InChIKeyFUGIGMZIYBKTHD-UHFFFAOYSA-N
MW676.77 g/mol
LogP7.13
Rot. Bonds14

About [4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate

[4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate (PubChem CID 70472718) has the molecular formula C39H40N4O7 and a molecular weight of 676.77 g/mol. Its IUPAC name is [4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate.

Molecular Properties

Compound Name[4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate
PubChem CID70472718
Molecular FormulaC39H40N4O7
Molecular Weight676.77 g/mol
Exact Mass676.29
IUPAC Name[4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate
SMILESCC1=C(OC(=O)OCCCc2cccnc2)C(c2ccc(C(=O)NCc3ccccc3)cc2)C(OC(=O)OCCCc2cccnc2)=C(C)N1
InChIInChI=1S/C39H40N4O7/c1-27-35(49-38(45)47-22-8-14-29-12-6-20-40-24-29)34(32-16-18-33(19-17-32)37(44)42-26-31-10-4-3-5-11-31)36(28(2)43-27)50-39(46)48-23-9-15-30-13-7-21-41-25-30/h3-7,10-13,16-21,24-25,34,43H,8-9,14-15,22-23,26H2,1-2H3,(H,42,44)
InChIKeyFUGIGMZIYBKTHD-UHFFFAOYSA-N
XLogP7.13
TPSA137.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate with MolForge

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Related Compounds

3-pyridin-3-ylpropyl N-benzylcarbamate
CID 10333345
methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate
CID 70473165
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
[5-ethoxycarbonyloxy-2,6-dimethyl-4-(2-pyridin-3-ylethyl)-1,4-dihydropyridin-3-yl] ethyl carbonate
CID 70472773
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694112
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-propyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694201
N-benzylpyridine-3-carboxamide chloride
CID 21204170
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
3-pyridin-3-ylpropyl (2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 94332991
4-ethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 673607
4-N-(4-acetamidophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047706
1-N-(3-phenylpropyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055074

Frequently Asked Questions

What is the IUPAC name of [4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate?
The IUPAC name of [4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate (CID 70472718) is [4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate.
What is the SMILES notation for [4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate?
The canonical SMILES for [4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate is CC1=C(OC(=O)OCCCc2cccnc2)C(c2ccc(C(=O)NCc3ccccc3)cc2)C(OC(=O)OCCCc2cccnc2)=C(C)N1.
What is the InChIKey of [4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate?
The InChIKey is FUGIGMZIYBKTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O7/c1-27-35(49-38(45)47-22-8-14-29-12-6-20-40-24-29)34(32-16-18-33(19-17-32)37(44)42-26-31-10-4-3-5-11-31)36(28(2)43-27)50-39(46)48-23-9-15-30-13-7-21-41-25-30/h3-7,10-13,16-21,24-25,34,43H,8-9,14-15,22-23,26H2,1-2H3,(H,42,44).
What are the key properties of [4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate?
[4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate has a molecular weight of 676.77 g/mol, XLogP of 7.13, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate is sourced from PubChem (CID 70472718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).