1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

C17H30N6O — CID 56746751

IUPAC1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)CCCn1cncn1)CCCN2C
InChIInChI=1S/C17H30N6O/c1-20-11-6-17(7-12-20)13-22(9-4-8-21(17)2)16(24)5-3-10-23-15-18-14-19-23/h14-15H,3-13H2,1-2H3
InChIKeyYEYGQFROJRFDPX-UHFFFAOYSA-N
MW334.47 g/mol
LogP0.69
Rot. Bonds4

About 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 56746751) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID56746751
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)CCCn1cncn1)CCCN2C
InChIInChI=1S/C17H30N6O/c1-20-11-6-17(7-12-20)13-22(9-4-8-21(17)2)16(24)5-3-10-23-15-18-14-19-23/h14-15H,3-13H2,1-2H3
InChIKeyYEYGQFROJRFDPX-UHFFFAOYSA-N
XLogP0.69
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone
CID 70758026
(1R*,5R*)-N,N-dimethyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122957
N,N-dimethyl-2-{(1S*,5R*)-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133131105
N,N-dimethyl-2-[(1S,5R)-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72840121
(1R,5R)-N,N-dimethyl-6-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72933673
1,9-dimethyl-4-[4-(1H-tetrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecane
CID 56748844
1-isopropyl-5-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}methyl)-2-piperidinone
CID 138808754
1-(4-Acetylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 58664373
1-(2-Amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 68415007
2,2-Dimethyl-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 126750372
1-(4-Methylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 39903775
1-(4-Methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 40130896

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (CID 56746751) is 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is CN1CCC2(CC1)CN(C(=O)CCCn1cncn1)CCCN2C.
What is the InChIKey of 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is YEYGQFROJRFDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O/c1-20-11-6-17(7-12-20)13-22(9-4-8-21(17)2)16(24)5-3-10-23-15-18-14-19-23/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 334.47 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 56746751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).