9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

C20H27N7O2 — CID 138379907

IUPAC9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCC1(C)CNC(=O)C2(CCN(C(=O)c3ccc(Cn4cnnn4)cc3)CC2)NC1
InChIInChI=1S/C20H27N7O2/c1-19(2)12-21-18(29)20(22-13-19)7-9-26(10-8-20)17(28)16-5-3-15(4-6-16)11-27-14-23-24-25-27/h3-6,14,22H,7-13H2,1-2H3,(H,21,29)
InChIKeyWOAKSVOFDPSIFL-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.44
Rot. Bonds3

About 9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one (PubChem CID 138379907) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one.

Molecular Properties

Compound Name9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
PubChem CID138379907
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCC1(C)CNC(=O)C2(CCN(C(=O)c3ccc(Cn4cnnn4)cc3)CC2)NC1
InChIInChI=1S/C20H27N7O2/c1-19(2)12-21-18(29)20(22-13-19)7-9-26(10-8-20)17(28)16-5-3-15(4-6-16)11-27-14-23-24-25-27/h3-6,14,22H,7-13H2,1-2H3,(H,21,29)
InChIKeyWOAKSVOFDPSIFL-UHFFFAOYSA-N
XLogP0.44
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 56741927
spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 74243754
3-(2-methoxypyridine-4-carbonyl)-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138384370
9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138380775
7-(cyclopropylmethyl)-2-[4-(tetrazol-1-ylmethyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72919228
(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 39781778
4-hydroxy-1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidine-4-carboxylic acid
CID 119250921
(3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl)-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 78083993
9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138806190
[(4S,9aR)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 155504139
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 155501472
[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 95199255

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The IUPAC name of 9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one (CID 138379907) is 9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one.
What is the SMILES notation for 9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The canonical SMILES for 9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one is CC1(C)CNC(=O)C2(CCN(C(=O)c3ccc(Cn4cnnn4)cc3)CC2)NC1.
What is the InChIKey of 9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The InChIKey is WOAKSVOFDPSIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-19(2)12-21-18(29)20(22-13-19)7-9-26(10-8-20)17(28)16-5-3-15(4-6-16)11-27-14-23-24-25-27/h3-6,14,22H,7-13H2,1-2H3,(H,21,29).
What are the key properties of 9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one has a molecular weight of 397.48 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one is sourced from PubChem (CID 138379907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).