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

C19H25N7O2S — CID 126911220

IUPAC12-[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
SMILESCC(C)n1cnc(S(=O)(=O)N2CCC(c3nnc4cc5c(nn34)CCC5)CC2)c1
InChIInChI=1S/C19H25N7O2S/c1-13(2)24-11-18(20-12-24)29(27,28)25-8-6-14(7-9-25)19-22-21-17-10-15-4-3-5-16(15)23-26(17)19/h10-14H,3-9H2,1-2H3
InChIKeyBWKFTRXWXWESBX-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.96
Rot. Bonds4

About 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

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 (PubChem CID 126911220) has the molecular formula C19H25N7O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID126911220
Molecular FormulaC19H25N7O2S
Molecular Weight415.52 g/mol
Exact Mass415.18
IUPAC Name12-[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
SMILESCC(C)n1cnc(S(=O)(=O)N2CCC(c3nnc4cc5c(nn34)CCC5)CC2)c1
InChIInChI=1S/C19H25N7O2S/c1-13(2)24-11-18(20-12-24)29(27,28)25-8-6-14(7-9-25)19-22-21-17-10-15-4-3-5-16(15)23-26(17)19/h10-14H,3-9H2,1-2H3
InChIKeyBWKFTRXWXWESBX-UHFFFAOYSA-N
XLogP1.96
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[2-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914434
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
5-propan-2-yl-4-[[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 126911341
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-(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-[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
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
4-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]morpholine-3,5-dione
CID 119105849
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
4-methoxy-1-methyl-5-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidine-1-carbonyl]pyridin-2-one
CID 126911212
(3-methoxy-1-methylpyrazol-4-yl)-[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]methanone
CID 126911164
1-methyl-6-[[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]methyl]pyrazin-2-one
CID 126911307

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cnc(S(=O)(=O)N2CCC(c3nnc4cc5c(nn34)CCC5)CC2)c1.
What is the InChIKey of 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?
The InChIKey is BWKFTRXWXWESBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2S/c1-13(2)24-11-18(20-12-24)29(27,28)25-8-6-14(7-9-25)19-22-21-17-10-15-4-3-5-16(15)23-26(17)19/h10-14H,3-9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 415.52 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126911220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).