1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one

C15H27N7O — CID 56748844

IUPAC1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)CCCn1cnnn1)CCN2C
InChIInChI=1S/C15H27N7O/c1-19-8-5-15(6-9-19)12-21(11-10-20(15)2)14(23)4-3-7-22-13-16-17-18-22/h13H,3-12H2,1-2H3
InChIKeySLBSBWUCCWBIPO-UHFFFAOYSA-N
MW321.43 g/mol
LogP-0.31
Rot. Bonds4

About 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one

1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one (PubChem CID 56748844) has the molecular formula C15H27N7O and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one
PubChem CID56748844
Molecular FormulaC15H27N7O
Molecular Weight321.43 g/mol
Exact Mass321.23
IUPAC Name1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)CCCn1cnnn1)CCN2C
InChIInChI=1S/C15H27N7O/c1-19-8-5-15(6-9-19)12-21(11-10-20(15)2)14(23)4-3-7-22-13-16-17-18-22/h13H,3-12H2,1-2H3
InChIKeySLBSBWUCCWBIPO-UHFFFAOYSA-N
XLogP-0.31
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one?
The IUPAC name of 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one (CID 56748844) is 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one?
The canonical SMILES for 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one is CN1CCC2(CC1)CN(C(=O)CCCn1cnnn1)CCN2C.
What is the InChIKey of 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one?
The InChIKey is SLBSBWUCCWBIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O/c1-19-8-5-15(6-9-19)12-21(11-10-20(15)2)14(23)4-3-7-22-13-16-17-18-22/h13H,3-12H2,1-2H3.
What are the key properties of 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one?
1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one has a molecular weight of 321.43 g/mol, XLogP of -0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-4-(tetrazol-1-yl)butan-1-one is sourced from PubChem (CID 56748844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).