pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate

C26H22N4O4 — CID 68725637

IUPACpyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)Nc2cc(-c3cccnc3)ccc2O)cc1)OCc1cccnc1
InChIInChI=1S/C26H22N4O4/c31-24-10-9-21(22-4-2-12-28-16-22)13-23(24)30-25(32)20-7-5-18(6-8-20)15-29-26(33)34-17-19-3-1-11-27-14-19/h1-14,16,31H,15,17H2,(H,29,33)(H,30,32)
InChIKeyNKKKDBOYOQXCIJ-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.53
Rot. Bonds7

About pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 68725637) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID68725637
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)Nc2cc(-c3cccnc3)ccc2O)cc1)OCc1cccnc1
InChIInChI=1S/C26H22N4O4/c31-24-10-9-21(22-4-2-12-28-16-22)13-23(24)30-25(32)20-7-5-18(6-8-20)15-29-26(33)34-17-19-3-1-11-27-14-19/h1-14,16,31H,15,17H2,(H,29,33)(H,30,32)
InChIKeyNKKKDBOYOQXCIJ-UHFFFAOYSA-N
XLogP4.53
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-5-phenylphenyl)-4-{[(pyridin-3-ylmethyl)amino]methyl}benzamide
CID 25159049
N-(2-hydroxy-5-phenylphenyl)-4-[(pyridin-4-ylamino)methyl]benzamide
CID 25159052
N-(2-hydroxy-5-phenylphenyl)-4-({[1-(pyridin-4-yl)ethyl]amino}methyl)benzamide
CID 25218547
N-(2-hydroxy-5-phenylphenyl)pyridine-4-carboxamide
CID 44454623
pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]carbamate
CID 10474722
pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-phenylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25155421
N-(2-hydroxy-5-phenylphenyl)-4-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]benzamide
CID 59627285
N-(2-hydroxy-5-phenylphenyl)-4-[[methyl(pyridin-4-yl)amino]methyl]benzamide
CID 59627337
N-(2-hydroxy-5-phenylphenyl)-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzamide
CID 59627347
N-(2-hydroxy-5-phenylphenyl)-4-[(3-pyridin-4-ylpropylamino)methyl]benzamide
CID 68726934
N-(2-hydroxy-5-phenylphenyl)-4-[(2-pyridin-3-ylethylamino)methyl]benzamide
CID 68724179
JUA-UNI-bc099708-5
CID 156907249

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 68725637) is pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate is O=C(NCc1ccc(C(=O)Nc2cc(-c3cccnc3)ccc2O)cc1)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is NKKKDBOYOQXCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c31-24-10-9-21(22-4-2-12-28-16-22)13-23(24)30-25(32)20-7-5-18(6-8-20)15-29-26(33)34-17-19-3-1-11-27-14-19/h1-14,16,31H,15,17H2,(H,29,33)(H,30,32).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 454.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(2-hydroxy-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 68725637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).