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

C23H36Cl2N6O2 — CID 172912553

IUPAC4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride
SMILESCc1ccn(C2CCNCC2)c(=O)c1C(=O)N1CCn2nc(CCC(C)C)nc2[C@H]1C.Cl.Cl
InChIInChI=1S/C23H34N6O2.2ClH/c1-15(2)5-6-19-25-21-17(4)27(13-14-29(21)26-19)22(30)20-16(3)9-12-28(23(20)31)18-7-10-24-11-8-18;;/h9,12,15,17-18,24H,5-8,10-11,13-14H2,1-4H3;2*1H/t17-;;/m1../s1
InChIKeyPHBFNAVUSGQTBV-ZEECNFPPSA-N
MW499.49 g/mol
LogP3.32
Rot. Bonds5

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

4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride (PubChem CID 172912553) has the molecular formula C23H36Cl2N6O2 and a molecular weight of 499.49 g/mol. Its IUPAC name is 4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride
PubChem CID172912553
Molecular FormulaC23H36Cl2N6O2
Molecular Weight499.49 g/mol
Exact Mass498.23
IUPAC Name4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride
SMILESCc1ccn(C2CCNCC2)c(=O)c1C(=O)N1CCn2nc(CCC(C)C)nc2[C@H]1C.Cl.Cl
InChIInChI=1S/C23H34N6O2.2ClH/c1-15(2)5-6-19-25-21-17(4)27(13-14-29(21)26-19)22(30)20-16(3)9-12-28(23(20)31)18-7-10-24-11-8-18;;/h9,12,15,17-18,24H,5-8,10-11,13-14H2,1-4H3;2*1H/t17-;;/m1../s1
InChIKeyPHBFNAVUSGQTBV-ZEECNFPPSA-N
XLogP3.32
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride?
The IUPAC name of 4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride (CID 172912553) is 4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride.
What is the SMILES notation for 4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride?
The canonical SMILES for 4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride is Cc1ccn(C2CCNCC2)c(=O)c1C(=O)N1CCn2nc(CCC(C)C)nc2[C@H]1C.Cl.Cl.
What is the InChIKey of 4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride?
The InChIKey is PHBFNAVUSGQTBV-ZEECNFPPSA-N. The full InChI is InChI=1S/C23H34N6O2.2ClH/c1-15(2)5-6-19-25-21-17(4)27(13-14-29(21)26-19)22(30)20-16(3)9-12-28(23(20)31)18-7-10-24-11-8-18;;/h9,12,15,17-18,24H,5-8,10-11,13-14H2,1-4H3;2*1H/t17-;;/m1../s1.
What are the key properties of 4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride?
4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride has a molecular weight of 499.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1-piperidin-4-ylpyridin-2-one;dihydrochloride is sourced from PubChem (CID 172912553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).