(3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide

C17H29N5O2 — CID 164638297

IUPAC(3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide
SMILESCCCCC[C@H](C)CC(=O)N(C)Cc1nnc2n1CCN(C)C2=O
InChIInChI=1S/C17H29N5O2/c1-5-6-7-8-13(2)11-15(23)21(4)12-14-18-19-16-17(24)20(3)9-10-22(14)16/h13H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyOHVZTPJTQKBJOZ-ZDUSSCGKSA-N
MW335.45 g/mol
LogP1.93
Rot. Bonds8

About (3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide

(3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide (PubChem CID 164638297) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide.

Molecular Properties

Compound Name(3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide
PubChem CID164638297
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name(3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide
SMILESCCCCC[C@H](C)CC(=O)N(C)Cc1nnc2n1CCN(C)C2=O
InChIInChI=1S/C17H29N5O2/c1-5-6-7-8-13(2)11-15(23)21(4)12-14-18-19-16-17(24)20(3)9-10-22(14)16/h13H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyOHVZTPJTQKBJOZ-ZDUSSCGKSA-N
XLogP1.93
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide?
The IUPAC name of (3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide (CID 164638297) is (3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide.
What is the SMILES notation for (3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide?
The canonical SMILES for (3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide is CCCCC[C@H](C)CC(=O)N(C)Cc1nnc2n1CCN(C)C2=O.
What is the InChIKey of (3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide?
The InChIKey is OHVZTPJTQKBJOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-5-6-7-8-13(2)11-15(23)21(4)12-14-18-19-16-17(24)20(3)9-10-22(14)16/h13H,5-12H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide?
(3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide has a molecular weight of 335.45 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,3-dimethyl-N-[(7-methyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]octanamide is sourced from PubChem (CID 164638297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).