pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate

C25H25ClN4O3 — CID 156781177

IUPACpyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(NC(=O)c2cc(Cl)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIInChI=1S/C25H25ClN4O3/c26-20-7-10-23(30-12-1-2-13-30)22(14-20)24(31)29-21-8-5-18(6-9-21)16-28-25(32)33-17-19-4-3-11-27-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31)
InChIKeyGLFJQJAVPXEXRT-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.01
Rot. Bonds7

About pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate (PubChem CID 156781177) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate
PubChem CID156781177
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Namepyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(NC(=O)c2cc(Cl)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIInChI=1S/C25H25ClN4O3/c26-20-7-10-23(30-12-1-2-13-30)22(14-20)24(31)29-21-8-5-18(6-9-21)16-28-25(32)33-17-19-4-3-11-27-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31)
InChIKeyGLFJQJAVPXEXRT-UHFFFAOYSA-N
XLogP5.01
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate (CID 156781177) is pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate is O=C(NCc1ccc(NC(=O)c2cc(Cl)ccc2N2CCCC2)cc1)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate?
The InChIKey is GLFJQJAVPXEXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c26-20-7-10-23(30-12-1-2-13-30)22(14-20)24(31)29-21-8-5-18(6-9-21)16-28-25(32)33-17-19-4-3-11-27-15-19/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate has a molecular weight of 464.95 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(5-chloro-2-pyrrolidin-1-ylbenzoyl)amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).