8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C20H27N3O3 — CID 70745959

IUPAC8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCN(C(=O)c3cccc(CCC(C)(C)O)c3)CC2)C(=O)N1
InChIInChI=1S/C20H27N3O3/c1-14-21-18(25)20(22-14)9-11-23(12-10-20)17(24)16-6-4-5-15(13-16)7-8-19(2,3)26/h4-6,13,26H,7-12H2,1-3H3,(H,21,22,25)
InChIKeyBPCHHMVWXNPUDI-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.91
Rot. Bonds4

About 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 70745959) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID70745959
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCN(C(=O)c3cccc(CCC(C)(C)O)c3)CC2)C(=O)N1
InChIInChI=1S/C20H27N3O3/c1-14-21-18(25)20(22-14)9-11-23(12-10-20)17(24)16-6-4-5-15(13-16)7-8-19(2,3)26/h4-6,13,26H,7-12H2,1-3H3,(H,21,22,25)
InChIKeyBPCHHMVWXNPUDI-UHFFFAOYSA-N
XLogP1.91
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Related Compounds

7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70757505
[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95874293
[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70766738
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 70726280
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 133127432
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 70770536
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 70767184
(5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70734670
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70727381
[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone
CID 70742075
[3-(3-hydroxy-3-methylbutyl)phenyl]-[4-[(2R)-1-methoxypropan-2-yl]piperidin-1-yl]methanone
CID 95867172

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 70745959) is 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC1=NC2(CCN(C(=O)c3cccc(CCC(C)(C)O)c3)CC2)C(=O)N1.
What is the InChIKey of 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is BPCHHMVWXNPUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-21-18(25)20(22-14)9-11-23(12-10-20)17(24)16-6-4-5-15(13-16)7-8-19(2,3)26/h4-6,13,26H,7-12H2,1-3H3,(H,21,22,25).
What are the key properties of 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 357.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 70745959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).