8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C21H38N4O — CID 95047136

IUPAC8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)CCC1=NC2(CCN([C@@H](C)CN3CCCCCC3)CC2)C(=O)N1
InChIInChI=1S/C21H38N4O/c1-17(2)8-9-19-22-20(26)21(23-19)10-14-25(15-11-21)18(3)16-24-12-6-4-5-7-13-24/h17-18H,4-16H2,1-3H3,(H,22,23,26)/t18-/m0/s1
InChIKeyJJVCGRHYYGPOEJ-SFHVURJKSA-N
MW362.56 g/mol
LogP3.05
Rot. Bonds6

About 8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 95047136) has the molecular formula C21H38N4O and a molecular weight of 362.56 g/mol. Its IUPAC name is 8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID95047136
Molecular FormulaC21H38N4O
Molecular Weight362.56 g/mol
Exact Mass362.30
IUPAC Name8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC(C)CCC1=NC2(CCN([C@@H](C)CN3CCCCCC3)CC2)C(=O)N1
InChIInChI=1S/C21H38N4O/c1-17(2)8-9-19-22-20(26)21(23-19)10-14-25(15-11-21)18(3)16-24-12-6-4-5-7-13-24/h17-18H,4-16H2,1-3H3,(H,22,23,26)/t18-/m0/s1
InChIKeyJJVCGRHYYGPOEJ-SFHVURJKSA-N
XLogP3.05
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 95047136) is 8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC(C)CCC1=NC2(CCN([C@@H](C)CN3CCCCCC3)CC2)C(=O)N1.
What is the InChIKey of 8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is JJVCGRHYYGPOEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H38N4O/c1-17(2)8-9-19-22-20(26)21(23-19)10-14-25(15-11-21)18(3)16-24-12-6-4-5-7-13-24/h17-18H,4-16H2,1-3H3,(H,22,23,26)/t18-/m0/s1.
What are the key properties of 8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 362.56 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 95047136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).