methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate

C22H26N6O4 — CID 163269474

IUPACmethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc2n(c1N1CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C1)CCNC2
InChIInChI=1S/C22H26N6O4/c1-31-21(29)19-20(28-10-9-24-13-18(28)25-19)26-11-12-27(17(14-26)7-8-23)22(30)32-15-16-5-3-2-4-6-16/h2-6,17,24H,7,9-15H2,1H3/t17-/m0/s1
InChIKeyMEWHRUVFZZKIHQ-KRWDZBQOSA-N
MW438.49 g/mol
LogP1.51
Rot. Bonds5

About methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate

methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate (PubChem CID 163269474) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate
PubChem CID163269474
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Namemethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc2n(c1N1CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C1)CCNC2
InChIInChI=1S/C22H26N6O4/c1-31-21(29)19-20(28-10-9-24-13-18(28)25-19)26-11-12-27(17(14-26)7-8-23)22(30)32-15-16-5-3-2-4-6-16/h2-6,17,24H,7,9-15H2,1H3/t17-/m0/s1
InChIKeyMEWHRUVFZZKIHQ-KRWDZBQOSA-N
XLogP1.51
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-O-tert-butyl 2-O-ethyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate
CID 163269517
ethyl 7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylate
CID 163269469
7-(8-chloronaphthalen-1-yl)-3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 163269490
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 163269502
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851700
benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate
CID 175469167
methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
CID 175177414
benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate
CID 175733481
2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134326601
5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid
CID 167526282

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate (CID 163269474) is methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate is COC(=O)c1nc2n(c1N1CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C1)CCNC2.
What is the InChIKey of methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is MEWHRUVFZZKIHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-31-21(29)19-20(28-10-9-24-13-18(28)25-19)26-11-12-27(17(14-26)7-8-23)22(30)32-15-16-5-3-2-4-6-16/h2-6,17,24H,7,9-15H2,1H3/t17-/m0/s1.
What are the key properties of methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate?
methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 163269474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).