(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride

C14H23Cl2N7O2 — CID 166599248

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)[C@@H](N)Cc1cnc[nH]1)C2.Cl.Cl
InChIInChI=1S/C14H21N7O2.2ClH/c1-9-5-20(6-12-18-19-13(7-23-2)21(9)12)14(22)11(15)3-10-4-16-8-17-10;;/h4,8-9,11H,3,5-7,15H2,1-2H3,(H,16,17);2*1H/t9-,11-;;/m0../s1
InChIKeyWKFPGFFFEGFIBL-NZHTYBOASA-N
MW392.29 g/mol
LogP0.46
Rot. Bonds5

About (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride

(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride (PubChem CID 166599248) has the molecular formula C14H23Cl2N7O2 and a molecular weight of 392.29 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride
PubChem CID166599248
Molecular FormulaC14H23Cl2N7O2
Molecular Weight392.29 g/mol
Exact Mass391.13
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride
SMILESCOCc1nnc2n1[C@@H](C)CN(C(=O)[C@@H](N)Cc1cnc[nH]1)C2.Cl.Cl
InChIInChI=1S/C14H21N7O2.2ClH/c1-9-5-20(6-12-18-19-13(7-23-2)21(9)12)14(22)11(15)3-10-4-16-8-17-10;;/h4,8-9,11H,3,5-7,15H2,1-2H3,(H,16,17);2*1H/t9-,11-;;/m0../s1
InChIKeyWKFPGFFFEGFIBL-NZHTYBOASA-N
XLogP0.46
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-3-hydroxy-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 164690039
(2S)-1-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-amino-3-(1H-imidazol-5-yl)propan-1-one
CID 56869213
[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-quinoxalin-2-ylmethanone
CID 164688671
2-[5-[(1S)-1-aminoethyl]-3-phenyl-1,2,4-triazol-1-yl]-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;hydrochloride
CID 171316830
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-phenoxyphenyl)methanone
CID 164688178
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
(2S)-2-amino-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-phenylpropan-1-one
CID 175644466
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
N-[1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 164688986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride (CID 166599248) is (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride is COCc1nnc2n1[C@@H](C)CN(C(=O)[C@@H](N)Cc1cnc[nH]1)C2.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride?
The InChIKey is WKFPGFFFEGFIBL-NZHTYBOASA-N. The full InChI is InChI=1S/C14H21N7O2.2ClH/c1-9-5-20(6-12-18-19-13(7-23-2)21(9)12)14(22)11(15)3-10-4-16-8-17-10;;/h4,8-9,11H,3,5-7,15H2,1-2H3,(H,16,17);2*1H/t9-,11-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride?
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride has a molecular weight of 392.29 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)-1-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 166599248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).