pyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

C29H31N7O3 — CID 70655010

IUPACpyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5cccnc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C29H31N7O3/c1-35-13-15-36(16-14-35)25-10-8-24(9-11-25)28(37)32-27-17-26(33-34-27)23-6-4-21(5-7-23)19-31-29(38)39-20-22-3-2-12-30-18-22/h2-12,17-18H,13-16,19-20H2,1H3,(H,31,38)(H2,32,33,34,37)
InChIKeyUYKQCKLULNMAQI-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.90
Rot. Bonds8

About pyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70655010) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
PubChem CID70655010
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Namepyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5cccnc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C29H31N7O3/c1-35-13-15-36(16-14-35)25-10-8-24(9-11-25)28(37)32-27-17-26(33-34-27)23-6-4-21(5-7-23)19-31-29(38)39-20-22-3-2-12-30-18-22/h2-12,17-18H,13-16,19-20H2,1H3,(H,31,38)(H2,32,33,34,37)
InChIKeyUYKQCKLULNMAQI-UHFFFAOYSA-N
XLogP3.90
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.90
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-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70655010) is pyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5cccnc5)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is UYKQCKLULNMAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-35-13-15-36(16-14-35)25-10-8-24(9-11-25)28(37)32-27-17-26(33-34-27)23-6-4-21(5-7-23)19-31-29(38)39-20-22-3-2-12-30-18-22/h2-12,17-18H,13-16,19-20H2,1H3,(H,31,38)(H2,32,33,34,37).
What are the key properties of pyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 525.61 g/mol, XLogP of 3.90, 8 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-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70655010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).