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

C23H27N5O3 — CID 139614868

IUPACmethyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(C#N)c2cccnc2C)CC1
InChIInChI=1S/C23H27N5O3/c1-17-19(9-6-10-25-17)21(16-24)27-11-13-28(14-12-27)22(29)20(26-23(30)31-2)15-18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,26,30)/t20-,21?/m0/s1
InChIKeyJYNUUWVYWNMRAG-BGERDNNASA-N
MW421.50 g/mol
LogP2.07
Rot. Bonds6

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

methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 139614868) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID139614868
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Namemethyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(C#N)c2cccnc2C)CC1
InChIInChI=1S/C23H27N5O3/c1-17-19(9-6-10-25-17)21(16-24)27-11-13-28(14-12-27)22(29)20(26-23(30)31-2)15-18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,26,30)/t20-,21?/m0/s1
InChIKeyJYNUUWVYWNMRAG-BGERDNNASA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 139614868) is methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(C#N)c2cccnc2C)CC1.
What is the InChIKey of methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is JYNUUWVYWNMRAG-BGERDNNASA-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)20(26-23(30)31-2)15-18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,26,30)/t20-,21?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 421.50 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 139614868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).