2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

C19H31N5O2 — CID 70733758

IUPAC2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(C(=O)CCn3cnnc3)C2)CCC1=O
InChIInChI=1S/C19H31N5O2/c1-16(2)5-11-24-13-19(8-4-17(24)25)7-3-9-23(12-19)18(26)6-10-22-14-20-21-15-22/h14-16H,3-13H2,1-2H3
InChIKeyRBGLLBWIGRSRIE-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.95
Rot. Bonds6

About 2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70733758) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70733758
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(C(=O)CCn3cnnc3)C2)CCC1=O
InChIInChI=1S/C19H31N5O2/c1-16(2)5-11-24-13-19(8-4-17(24)25)7-3-9-23(12-19)18(26)6-10-22-14-20-21-15-22/h14-16H,3-13H2,1-2H3
InChIKeyRBGLLBWIGRSRIE-UHFFFAOYSA-N
XLogP1.95
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-propyl-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72852632
8-[2-(4H-1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione
CID 72864747
2-[2-(dimethylamino)ethyl]-8-[4-(1H-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70706079
2-(3-methylbutyl)-8-[3-(1H-tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70708593
Piperidin-1-yl-[4-(1,2,4-triazol-4-yl)cyclohexyl]methanone
CID 141141123
1-ethyl-4-{3-[1-(1H-1,2,4-triazol-1-ylacetyl)-4-piperidinyl]propanoyl}piperazine
CID 25386352
1-ethyl-4-(3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}propanoyl)piperazine
CID 28133474
(4aS*,8aR*)-1-propyl-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56882246
(4aS*,8aR*)-1-propyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56886701
(4aS*,8aR*)-1-isobutyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56890345
(4aS*,8aR*)-1-(3-methoxypropyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56894681
(4aS*,8aR*)-1-isobutyl-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56895109

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 70733758) is 2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one is CC(C)CCN1CC2(CCCN(C(=O)CCn3cnnc3)C2)CCC1=O.
What is the InChIKey of 2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is RBGLLBWIGRSRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-16(2)5-11-24-13-19(8-4-17(24)25)7-3-9-23(12-19)18(26)6-10-22-14-20-21-15-22/h14-16H,3-13H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 361.49 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-8-[3-(1,2,4-triazol-4-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70733758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).