(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

C17H28N4O3 — CID 95323324

IUPAC(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCC(C)c1nnc2n1CCN(C(=O)[C@H](C)OC[C@@H]1CCCCO1)C2
InChIInChI=1S/C17H28N4O3/c1-12(2)16-19-18-15-10-20(7-8-21(15)16)17(22)13(3)24-11-14-6-4-5-9-23-14/h12-14H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyKSMRJPBCTYWHJO-KBPBESRZSA-N
MW336.44 g/mol
LogP1.72
Rot. Bonds5

About (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (PubChem CID 95323324) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
PubChem CID95323324
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCC(C)c1nnc2n1CCN(C(=O)[C@H](C)OC[C@@H]1CCCCO1)C2
InChIInChI=1S/C17H28N4O3/c1-12(2)16-19-18-15-10-20(7-8-21(15)16)17(22)13(3)24-11-14-6-4-5-9-23-14/h12-14H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyKSMRJPBCTYWHJO-KBPBESRZSA-N
XLogP1.72
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one with MolForge

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Related Compounds

(2S)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
CID 95289381
3-[(2S)-oxolan-2-yl]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 95978215
(2R)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methyl-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one
CID 95350843
(2S)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 98772177
(2S)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 129427663
(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 95176482
1-(3-aminopiperidin-1-yl)-2-(oxan-2-ylmethoxy)propan-1-one;hydrochloride
CID 119381744
(3S)-1-[(2S)-2-[[(2S)-oxan-2-yl]methoxy]propanoyl]piperidine-3-carboxylic acid
CID 125118958
(2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 99789190
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
CID 100899754
(2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
CID 95339500
2-[(2S)-4-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]morpholin-2-yl]acetic acid
CID 125120231

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The IUPAC name of (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (CID 95323324) is (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is CC(C)c1nnc2n1CCN(C(=O)[C@H](C)OC[C@@H]1CCCCO1)C2.
What is the InChIKey of (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The InChIKey is KSMRJPBCTYWHJO-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-12(2)16-19-18-15-10-20(7-8-21(15)16)17(22)13(3)24-11-14-6-4-5-9-23-14/h12-14H,4-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one has a molecular weight of 336.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is sourced from PubChem (CID 95323324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).