3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one

C20H28N6O3 — CID 172669522

IUPAC3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)c1c(C)ccn(C3CCNCC3)c1=O)C2
InChIInChI=1S/C20H28N6O3/c1-13-6-9-25(15-4-7-21-8-5-15)20(28)18(13)19(27)24-10-14(2)26-16(11-24)22-23-17(26)12-29-3/h6,9,14-15,21H,4-5,7-8,10-12H2,1-3H3/t14-/m0/s1
InChIKeySAQSAVMXWMTGIN-AWEZNQCLSA-N
MW400.48 g/mol
LogP1.04
Rot. Bonds4

About 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one

3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one (PubChem CID 172669522) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one.

Molecular Properties

Compound Name3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one
PubChem CID172669522
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)c1c(C)ccn(C3CCNCC3)c1=O)C2
InChIInChI=1S/C20H28N6O3/c1-13-6-9-25(15-4-7-21-8-5-15)20(28)18(13)19(27)24-10-14(2)26-16(11-24)22-23-17(26)12-29-3/h6,9,14-15,21H,4-5,7-8,10-12H2,1-3H3/t14-/m0/s1
InChIKeySAQSAVMXWMTGIN-AWEZNQCLSA-N
XLogP1.04
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one?
The IUPAC name of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one (CID 172669522) is 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one.
What is the SMILES notation for 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one?
The canonical SMILES for 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one is COCc1nnc2n1[C@@H](C)CN(C(=O)c1c(C)ccn(C3CCNCC3)c1=O)C2.
What is the InChIKey of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one?
The InChIKey is SAQSAVMXWMTGIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-13-6-9-25(15-4-7-21-8-5-15)20(28)18(13)19(27)24-10-14(2)26-16(11-24)22-23-17(26)12-29-3/h6,9,14-15,21H,4-5,7-8,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one?
3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one has a molecular weight of 400.48 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-methyl-1-piperidin-4-ylpyridin-2-one is sourced from PubChem (CID 172669522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).