(5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

C17H25N5O3 — CID 97127372

IUPAC(5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1n[nH]nc1C(=O)N1CC[C@@]2(CCCN(C3CCOCC3)C2=O)C1
InChIInChI=1S/C17H25N5O3/c1-12-14(19-20-18-12)15(23)21-8-6-17(11-21)5-2-7-22(16(17)24)13-3-9-25-10-4-13/h13H,2-11H2,1H3,(H,18,19,20)/t17-/m0/s1
InChIKeyCRVKYUAEFLHUBL-KRWDZBQOSA-N
MW347.42 g/mol
LogP0.75
Rot. Bonds2

About (5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97127372) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is (5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97127372
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name(5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1n[nH]nc1C(=O)N1CC[C@@]2(CCCN(C3CCOCC3)C2=O)C1
InChIInChI=1S/C17H25N5O3/c1-12-14(19-20-18-12)15(23)21-8-6-17(11-21)5-2-7-22(16(17)24)13-3-9-25-10-4-13/h13H,2-11H2,1H3,(H,18,19,20)/t17-/m0/s1
InChIKeyCRVKYUAEFLHUBL-KRWDZBQOSA-N
XLogP0.75
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72870949
2-(5-methyl-1,2-oxazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72913600
2-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72841848
(5S)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97139032
(5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97127244
(5S)-2-(2-methylfuran-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97142794
5-[(5R)-7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2-oxazol-3-one
CID 97110294
(5S)-2-[2-(2-methoxyethoxy)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97147920
(5S)-2-(6-methoxypyridine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97195142
(5S)-7-cyclohexyl-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97120893
2-[2-(1H-imidazol-5-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72844359
(5R)-7-(oxan-4-yl)-2-(2-phenylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97109908

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one (CID 97127372) is (5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one is Cc1n[nH]nc1C(=O)N1CC[C@@]2(CCCN(C3CCOCC3)C2=O)C1.
What is the InChIKey of (5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is CRVKYUAEFLHUBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-12-14(19-20-18-12)15(23)21-8-6-17(11-21)5-2-7-22(16(17)24)13-3-9-25-10-4-13/h13H,2-11H2,1H3,(H,18,19,20)/t17-/m0/s1.
What are the key properties of (5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 347.42 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97127372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).