methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate

C23H27N5O3 — CID 3025824

IUPACmethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCOC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C23H27N5O3/c1-17-19(9-6-10-25-17)21(16-24)27-11-13-28(14-12-27)22(29)15-20(26-23(30)31-2)18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,26,30)
InChIKeyPMKMCABYJLILBB-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.59
Rot. Bonds6

About methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate

methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 3025824) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID3025824
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Namemethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCOC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C23H27N5O3/c1-17-19(9-6-10-25-17)21(16-24)27-11-13-28(14-12-27)22(29)15-20(26-23(30)31-2)18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,26,30)
InChIKeyPMKMCABYJLILBB-UHFFFAOYSA-N
XLogP2.59
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (CID 3025824) is methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is COC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1.
What is the InChIKey of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is PMKMCABYJLILBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-17-19(9-6-10-25-17)21(16-24)27-11-13-28(14-12-27)22(29)15-20(26-23(30)31-2)18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,26,30).
What are the key properties of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 421.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 3025824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).