3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C19H31N5O3 — CID 70740333

IUPAC3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCC(CC)CN1CC2(CCN(C(=O)CCCn3cncn3)CC2)OC1=O
InChIInChI=1S/C19H31N5O3/c1-3-16(4-2)12-23-13-19(27-18(23)26)7-10-22(11-8-19)17(25)6-5-9-24-15-20-14-21-24/h14-16H,3-13H2,1-2H3
InChIKeyBKTVIOINDJMSIK-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.31
Rot. Bonds8

About 3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70740333) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70740333
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCC(CC)CN1CC2(CCN(C(=O)CCCn3cncn3)CC2)OC1=O
InChIInChI=1S/C19H31N5O3/c1-3-16(4-2)12-23-13-19(27-18(23)26)7-10-22(11-8-19)17(25)6-5-9-24-15-20-14-21-24/h14-16H,3-13H2,1-2H3
InChIKeyBKTVIOINDJMSIK-UHFFFAOYSA-N
XLogP2.31
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-ethylbutyl)-8-(2-methylsulfanylacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70728710
8-(1,3-dimethylpyrazole-4-carbonyl)-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70763598
3-(2-ethylbutyl)-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70725296
8-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70776689
8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70779117
3-(2-ethylbutyl)-8-[2-(3-methylpiperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70760970
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 154564757
3-(2-ethylbutyl)-8-(imidazo[1,2-a]pyrimidine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70724447
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72866575
(5S)-7-(cyclopropylmethyl)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97122045
2-(cyclopropylmethyl)-4-hydroxy-9-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 171910934

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70740333) is 3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCC(CC)CN1CC2(CCN(C(=O)CCCn3cncn3)CC2)OC1=O.
What is the InChIKey of 3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is BKTVIOINDJMSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-3-16(4-2)12-23-13-19(27-18(23)26)7-10-22(11-8-19)17(25)6-5-9-24-15-20-14-21-24/h14-16H,3-13H2,1-2H3.
What are the key properties of 3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 377.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70740333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).