8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C16H18N6O2 — CID 118785152

IUPAC8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCN(C(=O)Cn3nc4ccccc4n3)CC2)C(=O)N1
InChIInChI=1S/C16H18N6O2/c1-11-17-15(24)16(18-11)6-8-21(9-7-16)14(23)10-22-19-12-4-2-3-5-13(12)20-22/h2-5H,6-10H2,1H3,(H,17,18,24)
InChIKeyORDPSUQTGXUWTI-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.34
Rot. Bonds2

About 8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 118785152) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID118785152
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCN(C(=O)Cn3nc4ccccc4n3)CC2)C(=O)N1
InChIInChI=1S/C16H18N6O2/c1-11-17-15(24)16(18-11)6-8-21(9-7-16)14(23)10-22-19-12-4-2-3-5-13(12)20-22/h2-5H,6-10H2,1H3,(H,17,18,24)
InChIKeyORDPSUQTGXUWTI-UHFFFAOYSA-N
XLogP0.34
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-8-[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 124851812
2-(benzotriazol-2-yl)-1-piperazin-1-ylethanone
CID 83968777
1-[4-[2-(benzotriazol-2-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
CID 131932589
2-methyl-8-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 146041793
8-[3-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 166619692
2-(benzotriazol-2-yl)-1-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 131920552
2-(dimethylamino)-8-[3-(4-methylphenyl)-3-phenylpropanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 119071488
(5R)-2-[2-(benzotriazol-2-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 95722632
2-(benzotriazol-2-yl)-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 70724671
2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone
CID 74250068
N-methyl-2-(2-methylpropyl)-4-oxo-N-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
CID 50965222
8-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118767932

Frequently Asked Questions

What is the IUPAC name of 8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 118785152) is 8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC1=NC2(CCN(C(=O)Cn3nc4ccccc4n3)CC2)C(=O)N1.
What is the InChIKey of 8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is ORDPSUQTGXUWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-11-17-15(24)16(18-11)6-8-21(9-7-16)14(23)10-22-19-12-4-2-3-5-13(12)20-22/h2-5H,6-10H2,1H3,(H,17,18,24).
What are the key properties of 8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 326.36 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(benzotriazol-2-yl)acetyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 118785152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).