methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate

C28H22N2O6 — CID 20601404

IUPACmethyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C28H22N2O6/c1-33-28(32)21-5-2-4-20(14-21)19-9-7-18(8-10-19)16-30-26(31)23-6-3-13-29-27(23)36-22-11-12-24-25(15-22)35-17-34-24/h2-15H,16-17H2,1H3,(H,30,31)
InChIKeyYVFPCYCUPBZMKU-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.99
Rot. Bonds7

About methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate

methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate (PubChem CID 20601404) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate
PubChem CID20601404
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Namemethyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C28H22N2O6/c1-33-28(32)21-5-2-4-20(14-21)19-9-7-18(8-10-19)16-30-26(31)23-6-3-13-29-27(23)36-22-11-12-24-25(15-22)35-17-34-24/h2-15H,16-17H2,1H3,(H,30,31)
InChIKeyYVFPCYCUPBZMKU-UHFFFAOYSA-N
XLogP4.99
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 22610171
N-[(4-methoxyphenyl)methyl]-2-pyridin-3-yloxypyridine-3-carboxamide
CID 22612326
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-ethylphenoxy)-2-phenylpyrimidine-5-carboxamide
CID 42670188
1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 10114810
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid
CID 10180963
[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]azanium
CID 58591180
(2R)-2-[4-[[[2-(3-methoxyphenoxy)pyridine-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 23529310
N-[[2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42396037
N-(4-aminocyclohexyl)-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide;hydrochloride
CID 22058434
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)pyridine-3-carboxamide
CID 53010769
tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
CID 20872670

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate (CID 20601404) is methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)cc2)c1.
What is the InChIKey of methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate?
The InChIKey is YVFPCYCUPBZMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-33-28(32)21-5-2-4-20(14-21)19-9-7-18(8-10-19)16-30-26(31)23-6-3-13-29-27(23)36-22-11-12-24-25(15-22)35-17-34-24/h2-15H,16-17H2,1H3,(H,30,31).
What are the key properties of methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate?
methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 482.49 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 20601404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).