tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate

C23H31N5O2 — CID 70153172

IUPACtert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cncn2Cc2ccc(C#N)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31N5O2/c1-17-13-28(22(29)30-23(3,4)5)18(2)12-26(17)15-21-11-25-16-27(21)14-20-8-6-19(10-24)7-9-20/h6-9,11,16-18H,12-15H2,1-5H3/t17-,18+/m0/s1
InChIKeySYISGYVSVAQIQK-ZWKOTPCHSA-N
MW409.53 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 70153172) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID70153172
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Nametert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cncn2Cc2ccc(C#N)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31N5O2/c1-17-13-28(22(29)30-23(3,4)5)18(2)12-26(17)15-21-11-25-16-27(21)14-20-8-6-19(10-24)7-9-20/h6-9,11,16-18H,12-15H2,1-5H3/t17-,18+/m0/s1
InChIKeySYISGYVSVAQIQK-ZWKOTPCHSA-N
XLogP3.63
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate (CID 70153172) is tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2cncn2Cc2ccc(C#N)cc2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is SYISGYVSVAQIQK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-17-13-28(22(29)30-23(3,4)5)18(2)12-26(17)15-21-11-25-16-27(21)14-20-8-6-19(10-24)7-9-20/h6-9,11,16-18H,12-15H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 70153172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).