methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate

C27H23N3O8 — CID 70473165

IUPACmethyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(OC(=O)Oc3cccnc3)=C(C)NC(C)=C2OC(=O)Oc2cccnc2)cc1
InChIInChI=1S/C27H23N3O8/c1-16-23(37-26(32)35-20-6-4-12-28-14-20)22(18-8-10-19(11-9-18)25(31)34-3)24(17(2)30-16)38-27(33)36-21-7-5-13-29-15-21/h4-15,22,30H,1-3H3
InChIKeyKWAKROFSPDBKFZ-UHFFFAOYSA-N
MW517.49 g/mol
LogP4.84
Rot. Bonds6

About methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate

methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate (PubChem CID 70473165) has the molecular formula C27H23N3O8 and a molecular weight of 517.49 g/mol. Its IUPAC name is methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate
PubChem CID70473165
Molecular FormulaC27H23N3O8
Molecular Weight517.49 g/mol
Exact Mass517.15
IUPAC Namemethyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(OC(=O)Oc3cccnc3)=C(C)NC(C)=C2OC(=O)Oc2cccnc2)cc1
InChIInChI=1S/C27H23N3O8/c1-16-23(37-26(32)35-20-6-4-12-28-14-20)22(18-8-10-19(11-9-18)25(31)34-3)24(17(2)30-16)38-27(33)36-21-7-5-13-29-15-21/h4-15,22,30H,1-3H3
InChIKeyKWAKROFSPDBKFZ-UHFFFAOYSA-N
XLogP4.84
TPSA135.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate with MolForge

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Related Compounds

(2-ethyl-5-methoxycarbonyloxy-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-3-yl) methyl carbonate
CID 70573933
[4-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-5-(3-pyridin-3-ylpropoxycarbonyloxy)-1,4-dihydropyridin-3-yl] 3-pyridin-3-ylpropyl carbonate
CID 70472718
(111C)methyl pyridine-3-carboxylate
CID 11309537
[5-ethoxycarbonyloxy-2,6-dimethyl-4-(2-pyridin-3-ylethyl)-1,4-dihydropyridin-3-yl] ethyl carbonate
CID 70472773
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
[5-(ethylcarbamoyloxy)-2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70412160
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
CID 22254315
CID 22254315
tripyridin-3-yl benzene-1,3,5-tricarboxylate
CID 102031459
methyl 4-methoxycarbonyloxybenzoate
CID 584598
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70061674

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate?
The IUPAC name of methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate (CID 70473165) is methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate is COC(=O)c1ccc(C2C(OC(=O)Oc3cccnc3)=C(C)NC(C)=C2OC(=O)Oc2cccnc2)cc1.
What is the InChIKey of methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate?
The InChIKey is KWAKROFSPDBKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O8/c1-16-23(37-26(32)35-20-6-4-12-28-14-20)22(18-8-10-19(11-9-18)25(31)34-3)24(17(2)30-16)38-27(33)36-21-7-5-13-29-15-21/h4-15,22,30H,1-3H3.
What are the key properties of methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate?
methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate has a molecular weight of 517.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,6-dimethyl-3,5-bis(pyridin-3-yloxycarbonyloxy)-1,4-dihydropyridin-4-yl]benzoate is sourced from PubChem (CID 70473165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).