9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

C19H25N7O2 — CID 138380775

IUPAC9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCC1(C)CNC(=O)C2(CCN(C(=O)c3cccc(-n4cnnc4)n3)CC2)NC1
InChIInChI=1S/C19H25N7O2/c1-18(2)10-20-17(28)19(21-11-18)6-8-25(9-7-19)16(27)14-4-3-5-15(24-14)26-12-22-23-13-26/h3-5,12-13,21H,6-11H2,1-2H3,(H,20,28)
InChIKeyMAQBAFTXBCGHHE-UHFFFAOYSA-N
MW383.46 g/mol
LogP0.38
Rot. Bonds2

About 9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one (PubChem CID 138380775) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one.

Molecular Properties

Compound Name9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
PubChem CID138380775
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCC1(C)CNC(=O)C2(CCN(C(=O)c3cccc(-n4cnnc4)n3)CC2)NC1
InChIInChI=1S/C19H25N7O2/c1-18(2)10-20-17(28)19(21-11-18)6-8-25(9-7-19)16(27)14-4-3-5-15(24-14)26-12-22-23-13-26/h3-5,12-13,21H,6-11H2,1-2H3,(H,20,28)
InChIKeyMAQBAFTXBCGHHE-UHFFFAOYSA-N
XLogP0.38
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methoxypyridine-4-carbonyl)-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138384370
9,9-dimethyl-3-[4-(tetrazol-1-ylmethyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138379907
9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138387668
1-(2-methoxyethyl)-1'-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 157018402
[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
CID 131940108
[4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
CID 74240062
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one
CID 95525179
[4-[1-(2,3-dihydroxypropyl)piperidin-4-yl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
CID 154816909
(3,3,5,5-tetramethylazepan-1-yl)-[6-(1,2,4-triazol-1-yl)-2-pyridinyl]methanone
CID 154788806
6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863
[6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 20929909
3-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138379083

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The IUPAC name of 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) is 9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one.
What is the SMILES notation for 9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The canonical SMILES for 9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one is CC1(C)CNC(=O)C2(CCN(C(=O)c3cccc(-n4cnnc4)n3)CC2)NC1.
What is the InChIKey of 9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The InChIKey is MAQBAFTXBCGHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-18(2)10-20-17(28)19(21-11-18)6-8-25(9-7-19)16(27)14-4-3-5-15(24-14)26-12-22-23-13-26/h3-5,12-13,21H,6-11H2,1-2H3,(H,20,28).
What are the key properties of 9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one has a molecular weight of 383.46 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one is sourced from PubChem (CID 138380775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).