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;dihydrochloride

C20H30Cl2N6O3 — CID 172910551

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;dihydrochloride
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)c1c(C)ccn(C3CCNCC3)c1=O)C2.Cl.Cl
InChIInChI=1S/C20H28N6O3.2ClH/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;2*1H/t14-;;/m0../s1
InChIKeyCMCQXHMHBQMZPL-UTLKBRERSA-N
MW473.41 g/mol
LogP1.88
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;dihydrochloride

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;dihydrochloride (PubChem CID 172910551) has the molecular formula C20H30Cl2N6O3 and a molecular weight of 473.41 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;dihydrochloride.

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;dihydrochloride
PubChem CID172910551
Molecular FormulaC20H30Cl2N6O3
Molecular Weight473.41 g/mol
Exact Mass472.18
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;dihydrochloride
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)c1c(C)ccn(C3CCNCC3)c1=O)C2.Cl.Cl
InChIInChI=1S/C20H28N6O3.2ClH/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;2*1H/t14-;;/m0../s1
InChIKeyCMCQXHMHBQMZPL-UTLKBRERSA-N
XLogP1.88
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 51.88
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;dihydrochloride 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;dihydrochloride?
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;dihydrochloride (CID 172910551) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is COCc1nnc2n1[C@@H](C)CN(C(=O)c1c(C)ccn(C3CCNCC3)c1=O)C2.Cl.Cl.
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;dihydrochloride?
The InChIKey is CMCQXHMHBQMZPL-UTLKBRERSA-N. The full InChI is InChI=1S/C20H28N6O3.2ClH/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;2*1H/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;dihydrochloride?
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;dihydrochloride has a molecular weight of 473.41 g/mol, XLogP of 1.88, 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;dihydrochloride is sourced from PubChem (CID 172910551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).