pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate

C27H24N4O4 — CID 22668195

IUPACpyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(Nc1ccccc1O)c1ccc(CN(Cc2cccnc2)C(=O)OCc2cccnc2)cc1
InChIInChI=1S/C27H24N4O4/c32-25-8-2-1-7-24(25)30-26(33)23-11-9-20(10-12-23)17-31(18-21-5-3-13-28-15-21)27(34)35-19-22-6-4-14-29-16-22/h1-16,32H,17-19H2,(H,30,33)
InChIKeyRWJREZIKNRSSCI-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.77
Rot. Bonds8

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

pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 22668195) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID22668195
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(Nc1ccccc1O)c1ccc(CN(Cc2cccnc2)C(=O)OCc2cccnc2)cc1
InChIInChI=1S/C27H24N4O4/c32-25-8-2-1-7-24(25)30-26(33)23-11-9-20(10-12-23)17-31(18-21-5-3-13-28-15-21)27(34)35-19-22-6-4-14-29-16-22/h1-16,32H,17-19H2,(H,30,33)
InChIKeyRWJREZIKNRSSCI-UHFFFAOYSA-N
XLogP4.77
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate (CID 22668195) is pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate is O=C(Nc1ccccc1O)c1ccc(CN(Cc2cccnc2)C(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is RWJREZIKNRSSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c32-25-8-2-1-7-24(25)30-26(33)23-11-9-20(10-12-23)17-31(18-21-5-3-13-28-15-21)27(34)35-19-22-6-4-14-29-16-22/h1-16,32H,17-19H2,(H,30,33).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate?
pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 468.51 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(2-hydroxyphenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 22668195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).