2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

C18H32N6O — CID 70708593

IUPAC2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(CCCn3cnnn3)C2)CCC1=O
InChIInChI=1S/C18H32N6O/c1-16(2)6-12-23-14-18(8-5-17(23)25)7-3-9-22(13-18)10-4-11-24-15-19-20-21-24/h15-16H,3-14H2,1-2H3
InChIKeyKRHZLLULTULYAJ-UHFFFAOYSA-N
MW348.50 g/mol
LogP1.81
Rot. Bonds7

About 2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70708593) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70708593
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(CCCn3cnnn3)C2)CCC1=O
InChIInChI=1S/C18H32N6O/c1-16(2)6-12-23-14-18(8-5-17(23)25)7-3-9-22(13-18)10-4-11-24-15-19-20-21-24/h15-16H,3-14H2,1-2H3
InChIKeyKRHZLLULTULYAJ-UHFFFAOYSA-N
XLogP1.81
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 70708593) is 2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one is CC(C)CCN1CC2(CCCN(CCCn3cnnn3)C2)CCC1=O.
What is the InChIKey of 2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is KRHZLLULTULYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O/c1-16(2)6-12-23-14-18(8-5-17(23)25)7-3-9-22(13-18)10-4-11-24-15-19-20-21-24/h15-16H,3-14H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 348.50 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70708593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).