12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C21H27N7 — CID 126911272

IUPAC12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCC(C)(C)c1ccc(N2CCC(c3nnc4cc5c(nn34)CCC5)CC2)nn1
InChIInChI=1S/C21H27N7/c1-21(2,3)17-7-8-18(23-22-17)27-11-9-14(10-12-27)20-25-24-19-13-15-5-4-6-16(15)26-28(19)20/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeyUXWBYLISRXCIRM-UHFFFAOYSA-N
MW377.50 g/mol
LogP3.08
Rot. Bonds2

About 12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 126911272) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is 12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID126911272
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC Name12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCC(C)(C)c1ccc(N2CCC(c3nnc4cc5c(nn34)CCC5)CC2)nn1
InChIInChI=1S/C21H27N7/c1-21(2,3)17-7-8-18(23-22-17)27-11-9-14(10-12-27)20-25-24-19-13-15-5-4-6-16(15)26-28(19)20/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeyUXWBYLISRXCIRM-UHFFFAOYSA-N
XLogP3.08
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene with MolForge

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Related Compounds

12-(1-pyrimidin-4-ylpiperidin-4-yl)-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 126911401
12-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 126911281
2-(methoxymethyl)-5-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 126911405
[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 126911173
12-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 126911220
6-tert-butyl-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910547
3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]pyrrolidin-2-one
CID 126911383
12-tert-butyl-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 176836936
6-tert-butyl-3-(1-pyrazin-2-ylpiperidin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910534
12-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 126911358
3-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]azepan-2-one
CID 126911379
1-(6-tert-butylpyridazin-3-yl)piperidin-4-amine
CID 116972368

Frequently Asked Questions

What is the IUPAC name of 12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 126911272) is 12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is CC(C)(C)c1ccc(N2CCC(c3nnc4cc5c(nn34)CCC5)CC2)nn1.
What is the InChIKey of 12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is UXWBYLISRXCIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7/c1-21(2,3)17-7-8-18(23-22-17)27-11-9-14(10-12-27)20-25-24-19-13-15-5-4-6-16(15)26-28(19)20/h7-8,13-14H,4-6,9-12H2,1-3H3.
What are the key properties of 12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 377.50 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 126911272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).