pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

C27H31N5O4 — CID 156781178

IUPACpyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(NC(=O)c2ccccc2N2CCN(CCO)CC2)cc1)OCc1cccnc1
InChIInChI=1S/C27H31N5O4/c33-17-16-31-12-14-32(15-13-31)25-6-2-1-5-24(25)26(34)30-23-9-7-21(8-10-23)19-29-27(35)36-20-22-4-3-11-28-18-22/h1-11,18,33H,12-17,19-20H2,(H,29,35)(H,30,34)
InChIKeyWYOGQUUJNMLBBR-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.87
Rot. Bonds9

About pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781178) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
PubChem CID156781178
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Namepyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(NC(=O)c2ccccc2N2CCN(CCO)CC2)cc1)OCc1cccnc1
InChIInChI=1S/C27H31N5O4/c33-17-16-31-12-14-32(15-13-31)25-6-2-1-5-24(25)26(34)30-23-9-7-21(8-10-23)19-29-27(35)36-20-22-4-3-11-28-18-22/h1-11,18,33H,12-17,19-20H2,(H,29,35)(H,30,34)
InChIKeyWYOGQUUJNMLBBR-UHFFFAOYSA-N
XLogP2.87
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (CID 156781178) is pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is O=C(NCc1ccc(NC(=O)c2ccccc2N2CCN(CCO)CC2)cc1)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is WYOGQUUJNMLBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c33-17-16-31-12-14-32(15-13-31)25-6-2-1-5-24(25)26(34)30-23-9-7-21(8-10-23)19-29-27(35)36-20-22-4-3-11-28-18-22/h1-11,18,33H,12-17,19-20H2,(H,29,35)(H,30,34).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 489.58 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).