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

C26H33N5O3 — CID 11754151

IUPACtert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)OC(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C26H33N5O3/c1-19-21(11-8-12-28-19)23(18-27)30-13-15-31(16-14-30)24(32)17-22(20-9-6-5-7-10-20)29-25(33)34-26(2,3)4/h5-12,22-23H,13-17H2,1-4H3,(H,29,33)
InChIKeySZADAQLHTITTHS-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.76
Rot. Bonds6

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

tert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 11754151) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID11754151
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Nametert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)OC(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C26H33N5O3/c1-19-21(11-8-12-28-19)23(18-27)30-13-15-31(16-14-30)24(32)17-22(20-9-6-5-7-10-20)29-25(33)34-26(2,3)4/h5-12,22-23H,13-17H2,1-4H3,(H,29,33)
InChIKeySZADAQLHTITTHS-UHFFFAOYSA-N
XLogP3.76
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate (CID 11754151) is tert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)OC(C)(C)C)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is SZADAQLHTITTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-19-21(11-8-12-28-19)23(18-27)30-13-15-31(16-14-30)24(32)17-22(20-9-6-5-7-10-20)29-25(33)34-26(2,3)4/h5-12,22-23H,13-17H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
tert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 11754151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).