1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C17H25N7O — CID 125021173

IUPAC1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCNc1nccnc1C[C@H]1CCCN(C(=O)CCCn2cncn2)C1
InChIInChI=1S/C17H25N7O/c1-18-17-15(20-6-7-21-17)10-14-4-2-8-23(11-14)16(25)5-3-9-24-13-19-12-22-24/h6-7,12-14H,2-5,8-11H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyYHXBSPBKEVEHHB-CQSZACIVSA-N
MW343.44 g/mol
LogP1.37
Rot. Bonds7

About 1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 125021173) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID125021173
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCNc1nccnc1C[C@H]1CCCN(C(=O)CCCn2cncn2)C1
InChIInChI=1S/C17H25N7O/c1-18-17-15(20-6-7-21-17)10-14-4-2-8-23(11-14)16(25)5-3-9-24-13-19-12-22-24/h6-7,12-14H,2-5,8-11H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyYHXBSPBKEVEHHB-CQSZACIVSA-N
XLogP1.37
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 125012361
1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124980355
3-amino-1-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
CID 110113301
2-methyl-1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 124948587
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 61205828
1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124991653
5-methyl-N-[[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]methyl]pyrazine-2-carboxamide
CID 131920940
1-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110119236
2-(2-fluorophenyl)-1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 125003518
2-(2-methoxyphenyl)-1-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 110113252
(4,4-difluorocyclohexyl)-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone
CID 110113321
[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 110113209

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 125021173) is 1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is CNc1nccnc1C[C@H]1CCCN(C(=O)CCCn2cncn2)C1.
What is the InChIKey of 1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is YHXBSPBKEVEHHB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25N7O/c1-18-17-15(20-6-7-21-17)10-14-4-2-8-23(11-14)16(25)5-3-9-24-13-19-12-22-24/h6-7,12-14H,2-5,8-11H2,1H3,(H,18,21)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 343.44 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 125021173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).