(3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one

C21H34N6O2 — CID 42565588

IUPAC(3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
SMILESCc1cnc(C)c(N2CCN(C(=O)C[C@H]3C(=O)NCCN3CCC(C)C)CC2)n1
InChIInChI=1S/C21H34N6O2/c1-15(2)5-7-25-8-6-22-21(29)18(25)13-19(28)26-9-11-27(12-10-26)20-17(4)23-14-16(3)24-20/h14-15,18H,5-13H2,1-4H3,(H,22,29)/t18-/m0/s1
InChIKeyHOFLBBNXIZAXOA-SFHVURJKSA-N
MW402.54 g/mol
LogP0.98
Rot. Bonds6

About (3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one

(3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one (PubChem CID 42565588) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
PubChem CID42565588
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name(3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
SMILESCc1cnc(C)c(N2CCN(C(=O)C[C@H]3C(=O)NCCN3CCC(C)C)CC2)n1
InChIInChI=1S/C21H34N6O2/c1-15(2)5-7-25-8-6-22-21(29)18(25)13-19(28)26-9-11-27(12-10-26)20-17(4)23-14-16(3)24-20/h14-15,18H,5-13H2,1-4H3,(H,22,29)/t18-/m0/s1
InChIKeyHOFLBBNXIZAXOA-SFHVURJKSA-N
XLogP0.98
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The IUPAC name of (3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one (CID 42565588) is (3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The canonical SMILES for (3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one is Cc1cnc(C)c(N2CCN(C(=O)C[C@H]3C(=O)NCCN3CCC(C)C)CC2)n1.
What is the InChIKey of (3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The InChIKey is HOFLBBNXIZAXOA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-15(2)5-7-25-8-6-22-21(29)18(25)13-19(28)26-9-11-27(12-10-26)20-17(4)23-14-16(3)24-20/h14-15,18H,5-13H2,1-4H3,(H,22,29)/t18-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
(3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one has a molecular weight of 402.54 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one is sourced from PubChem (CID 42565588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).