(5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one

C16H27N3O3 — CID 97438966

IUPAC(5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(=O)N1CCN(C(=O)CC(C)C)C[C@]2(CC(=O)N(C)C2)C1
InChIInChI=1S/C16H27N3O3/c1-12(2)7-14(21)19-6-5-18(13(3)20)10-16(11-19)8-15(22)17(4)9-16/h12H,5-11H2,1-4H3/t16-/m0/s1
InChIKeyORDDPRUZUYYPSB-INIZCTEOSA-N
MW309.41 g/mol
LogP0.57
Rot. Bonds2

About (5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one

(5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one (PubChem CID 97438966) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name(5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
PubChem CID97438966
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
SMILESCC(=O)N1CCN(C(=O)CC(C)C)C[C@]2(CC(=O)N(C)C2)C1
InChIInChI=1S/C16H27N3O3/c1-12(2)7-14(21)19-6-5-18(13(3)20)10-16(11-19)8-15(22)17(4)9-16/h12H,5-11H2,1-4H3/t16-/m0/s1
InChIKeyORDDPRUZUYYPSB-INIZCTEOSA-N
XLogP0.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-2-methyl-7-(3-methylbutanoyl)-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 98634691
7-acetyl-10-[2-(4-methoxyphenyl)acetyl]-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 134070062
1-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 110708045
(5S)-7-acetyl-2-methyl-3-oxo-N-phenyl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97438969
(5S)-10-acetyl-2-methyl-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360072
(5S)-10-acetyl-7-(furan-2-ylmethyl)-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360063
(5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360069
3-methyl-1-(3-methylbutanoyl)imidazolidin-4-one
CID 131020239
7-benzoyl-N,N,2-trimethyl-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 134070067
1-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-3-methylbutan-1-one
CID 90537325
2-methyl-10-(2-methylpropanoyl)-7-(thiophene-3-carbonyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 131639415
(5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360085

Frequently Asked Questions

What is the IUPAC name of (5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The IUPAC name of (5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one (CID 97438966) is (5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one.
What is the SMILES notation for (5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The canonical SMILES for (5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one is CC(=O)N1CCN(C(=O)CC(C)C)C[C@]2(CC(=O)N(C)C2)C1.
What is the InChIKey of (5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
The InChIKey is ORDDPRUZUYYPSB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-12(2)7-14(21)19-6-5-18(13(3)20)10-16(11-19)8-15(22)17(4)9-16/h12H,5-11H2,1-4H3/t16-/m0/s1.
What are the key properties of (5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one?
(5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one has a molecular weight of 309.41 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-acetyl-2-methyl-10-(3-methylbutanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 97438966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).