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

C26H29N5O3 — CID 156781156

IUPACpyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILESCN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C26H29N5O3/c1-30-13-15-31(16-14-30)24-7-3-2-6-23(24)25(32)29-22-10-8-20(9-11-22)18-28-26(33)34-19-21-5-4-12-27-17-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,29,32)
InChIKeyVMBGOURPMZPQKK-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.51
Rot. Bonds7

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

pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781156) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
PubChem CID156781156
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Namepyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILESCN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
InChIInChI=1S/C26H29N5O3/c1-30-13-15-31(16-14-30)24-7-3-2-6-23(24)25(32)29-22-10-8-20(9-11-22)18-28-26(33)34-19-21-5-4-12-27-17-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,29,32)
InChIKeyVMBGOURPMZPQKK-UHFFFAOYSA-N
XLogP3.51
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate (CID 156781156) is pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate is CN1CCN(c2ccccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is VMBGOURPMZPQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-30-13-15-31(16-14-30)24-7-3-2-6-23(24)25(32)29-22-10-8-20(9-11-22)18-28-26(33)34-19-21-5-4-12-27-17-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,29,32).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 3.51, 7 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-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).