1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one

C20H33N5O2 — CID 164692128

IUPAC1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one
SMILESCC(C)CCc1nc2n(n1)CCN(C(=O)CCN1CCCCCC1=O)[C@@H]2C
InChIInChI=1S/C20H33N5O2/c1-15(2)8-9-17-21-20-16(3)24(13-14-25(20)22-17)19(27)10-12-23-11-6-4-5-7-18(23)26/h15-16H,4-14H2,1-3H3/t16-/m1/s1
InChIKeyOWXATAQBOWYKMI-MRXNPFEDSA-N
MW375.52 g/mol
LogP2.56
Rot. Bonds6

About 1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one

1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one (PubChem CID 164692128) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one
PubChem CID164692128
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one
SMILESCC(C)CCc1nc2n(n1)CCN(C(=O)CCN1CCCCCC1=O)[C@@H]2C
InChIInChI=1S/C20H33N5O2/c1-15(2)8-9-17-21-20-16(3)24(13-14-25(20)22-17)19(27)10-12-23-11-6-4-5-7-18(23)26/h15-16H,4-14H2,1-3H3/t16-/m1/s1
InChIKeyOWXATAQBOWYKMI-MRXNPFEDSA-N
XLogP2.56
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one with MolForge

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Related Compounds

1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one
CID 95211859
1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]azepan-2-one
CID 56752959
1-[3-oxo-3-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propyl]piperidin-2-one
CID 164699556
1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one
CID 164696234
(2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56714545
[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-[3-(tetrazol-1-yl)-1H-pyrazol-5-yl]methanone
CID 164688071
1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one
CID 125160342
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
1-[3-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]azepan-2-one
CID 131940846
1-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 119596981
1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
CID 137345775
2-methyl-4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842030

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one (CID 164692128) is 1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one is CC(C)CCc1nc2n(n1)CCN(C(=O)CCN1CCCCCC1=O)[C@@H]2C.
What is the InChIKey of 1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one?
The InChIKey is OWXATAQBOWYKMI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-15(2)8-9-17-21-20-16(3)24(13-14-25(20)22-17)19(27)10-12-23-11-6-4-5-7-18(23)26/h15-16H,4-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one?
1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one has a molecular weight of 375.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 164692128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).