1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone

C20H31N9O — CID 42394222

IUPAC1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone
SMILESCc1cnc(C)c(N2CCN(C(=O)Cn3nnnc3CN3CCC(C)CC3)CC2)n1
InChIInChI=1S/C20H31N9O/c1-15-4-6-26(7-5-15)13-18-23-24-25-29(18)14-19(30)27-8-10-28(11-9-27)20-17(3)21-12-16(2)22-20/h12,15H,4-11,13-14H2,1-3H3
InChIKeyRVNNNWCAGZFXNX-UHFFFAOYSA-N
MW413.53 g/mol
LogP0.66
Rot. Bonds5

About 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone

1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone (PubChem CID 42394222) has the molecular formula C20H31N9O and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone
PubChem CID42394222
Molecular FormulaC20H31N9O
Molecular Weight413.53 g/mol
Exact Mass413.27
IUPAC Name1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone
SMILESCc1cnc(C)c(N2CCN(C(=O)Cn3nnnc3CN3CCC(C)CC3)CC2)n1
InChIInChI=1S/C20H31N9O/c1-15-4-6-26(7-5-15)13-18-23-24-25-29(18)14-19(30)27-8-10-28(11-9-27)20-17(3)21-12-16(2)22-20/h12,15H,4-11,13-14H2,1-3H3
InChIKeyRVNNNWCAGZFXNX-UHFFFAOYSA-N
XLogP0.66
TPSA96.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone (CID 42394222) is 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone is Cc1cnc(C)c(N2CCN(C(=O)Cn3nnnc3CN3CCC(C)CC3)CC2)n1.
What is the InChIKey of 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone?
The InChIKey is RVNNNWCAGZFXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N9O/c1-15-4-6-26(7-5-15)13-18-23-24-25-29(18)14-19(30)27-8-10-28(11-9-27)20-17(3)21-12-16(2)22-20/h12,15H,4-11,13-14H2,1-3H3.
What are the key properties of 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone?
1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone has a molecular weight of 413.53 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone is sourced from PubChem (CID 42394222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).