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

C26H23N5O3 — CID 68723430

IUPACpyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2cccnc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C26H23N5O3/c27-23-10-9-21(22-4-2-12-29-16-22)13-24(23)31-25(32)20-7-5-18(6-8-20)15-30-26(33)34-17-19-3-1-11-28-14-19/h1-14,16H,15,17,27H2,(H,30,33)(H,31,32)
InChIKeyDYQPWOWIIBMPMP-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.40
Rot. Bonds7

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

pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 68723430) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID68723430
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2cccnc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C26H23N5O3/c27-23-10-9-21(22-4-2-12-29-16-22)13-24(23)31-25(32)20-7-5-18(6-8-20)15-30-26(33)34-17-19-3-1-11-28-14-19/h1-14,16H,15,17,27H2,(H,30,33)(H,31,32)
InChIKeyDYQPWOWIIBMPMP-UHFFFAOYSA-N
XLogP4.40
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 68723430) is pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccc(-c2cccnc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is DYQPWOWIIBMPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c27-23-10-9-21(22-4-2-12-29-16-22)13-24(23)31-25(32)20-7-5-18(6-8-20)15-30-26(33)34-17-19-3-1-11-28-14-19/h1-14,16H,15,17,27H2,(H,30,33)(H,31,32).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(2-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 453.50 g/mol, XLogP of 4.40, 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-amino-5-pyridin-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 68723430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).