3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one

C18H25N5O — CID 50961924

IUPAC3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
SMILESCN1CCC2(CC1)CCN(C(=O)CCn1nnc3ccccc31)C2
InChIInChI=1S/C18H25N5O/c1-21-11-7-18(8-12-21)9-13-22(14-18)17(24)6-10-23-16-5-3-2-4-15(16)19-20-23/h2-5H,6-14H2,1H3
InChIKeyNBAFISLAPQNOFZ-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.77
Rot. Bonds3

About 3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one

3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one (PubChem CID 50961924) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
PubChem CID50961924
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
SMILESCN1CCC2(CC1)CCN(C(=O)CCn1nnc3ccccc31)C2
InChIInChI=1S/C18H25N5O/c1-21-11-7-18(8-12-21)9-13-22(14-18)17(24)6-10-23-16-5-3-2-4-15(16)19-20-23/h2-5H,6-14H2,1H3
InChIKeyNBAFISLAPQNOFZ-UHFFFAOYSA-N
XLogP1.77
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95723250
7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56908682
4-[3-(benzotriazol-1-yl)propanoyl]-2-methylmorpholine-2-carboxamide
CID 110268223
8-[3-(benzotriazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70744817
3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
CID 133124667
3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 70731348
1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-3-phenoxypropan-1-one
CID 112534348
2-[4-[3-(benzotriazol-1-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 131943936
2-(2-fluorophenyl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 112534302
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
3-(benzotriazol-1-yl)-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one
CID 16674622
3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 74553097

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one (CID 50961924) is 3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one is CN1CCC2(CC1)CCN(C(=O)CCn1nnc3ccccc31)C2.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
The InChIKey is NBAFISLAPQNOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-21-11-7-18(8-12-21)9-13-22(14-18)17(24)6-10-23-16-5-3-2-4-15(16)19-20-23/h2-5H,6-14H2,1H3.
What are the key properties of 3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one has a molecular weight of 327.43 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one is sourced from PubChem (CID 50961924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).