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

C16H23N7O — CID 124980355

IUPAC1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESNc1nccnc1C[C@H]1CCCN(C(=O)CCCn2cncn2)C1
InChIInChI=1S/C16H23N7O/c17-16-14(19-5-6-20-16)9-13-3-1-7-22(10-13)15(24)4-2-8-23-12-18-11-21-23/h5-6,11-13H,1-4,7-10H2,(H2,17,20)/t13-/m1/s1
InChIKeyMIFZWJSETQJLDV-CYBMUJFWSA-N
MW329.41 g/mol
LogP0.91
Rot. Bonds6

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

1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 124980355) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID124980355
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESNc1nccnc1C[C@H]1CCCN(C(=O)CCCn2cncn2)C1
InChIInChI=1S/C16H23N7O/c17-16-14(19-5-6-20-16)9-13-3-1-7-22(10-13)15(24)4-2-8-23-12-18-11-21-23/h5-6,11-13H,1-4,7-10H2,(H2,17,20)/t13-/m1/s1
InChIKeyMIFZWJSETQJLDV-CYBMUJFWSA-N
XLogP0.91
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

1-[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125021173
1-[3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 110113154
1-[(3S)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 125012361
5-methyl-N-[[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]methyl]pyrazine-2-carboxamide
CID 131920940
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 99991553
[(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 124988875
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 61205828
1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 166616138
1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 125012200
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 94528437
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70772405

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 124980355) is 1-[(3R)-3-[(3-aminopyrazin-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-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is Nc1nccnc1C[C@H]1CCCN(C(=O)CCCn2cncn2)C1.
What is the InChIKey of 1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is MIFZWJSETQJLDV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N7O/c17-16-14(19-5-6-20-16)9-13-3-1-7-22(10-13)15(24)4-2-8-23-12-18-11-21-23/h5-6,11-13H,1-4,7-10H2,(H2,17,20)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 329.41 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 124980355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).