(5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

C18H27N5O2 — CID 97122045

IUPAC(5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCCn1cncn1)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1
InChIInChI=1S/C18H27N5O2/c24-16(3-1-9-23-14-19-13-20-23)22-10-7-18(12-22)6-2-8-21(17(18)25)11-15-4-5-15/h13-15H,1-12H2/t18-/m0/s1
InChIKeyXLYGLAUTUUMBSF-SFHVURJKSA-N
MW345.45 g/mol
LogP1.31
Rot. Bonds6

About (5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

(5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97122045) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97122045
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCCn1cncn1)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1
InChIInChI=1S/C18H27N5O2/c24-16(3-1-9-23-14-19-13-20-23)22-10-7-18(12-22)6-2-8-21(17(18)25)11-15-4-5-15/h13-15H,1-12H2/t18-/m0/s1
InChIKeyXLYGLAUTUUMBSF-SFHVURJKSA-N
XLogP1.31
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72866575
(5R)-7-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97146998
2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 171910934
7-(cyclohexylmethyl)-2-(3-pyrazol-1-ylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45225712
(5S)-7-(cyclobutylmethyl)-2-(3-hydroxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97127422
(5R)-7-(cyclopropylmethyl)-2-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97115790
7-(cyclopropylmethyl)-2-(3-ethoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72922914
(5R)-7-(cyclobutylmethyl)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 26404662
(5R)-7-(cyclopropylmethyl)-2-[3-(2-oxo-1-pyridinyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97131680
(5R)-7-(cyclopropylmethyl)-2-[3-(2-ethylimidazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 126424303
(5S)-7-(cyclopropylmethyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97153213
1-(3,3-diphenylpiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 72854237

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one (CID 97122045) is (5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one is O=C(CCCn1cncn1)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1.
What is the InChIKey of (5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is XLYGLAUTUUMBSF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N5O2/c24-16(3-1-9-23-14-19-13-20-23)22-10-7-18(12-22)6-2-8-21(17(18)25)11-15-4-5-15/h13-15H,1-12H2/t18-/m0/s1.
What are the key properties of (5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one?
(5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 345.45 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97122045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).