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

C17H22N6O — CID 126911383

IUPAC3-[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
SMILESO=C1NCCC1N1CCC(c2nnc3cc4c(nn23)CCC4)CC1
InChIInChI=1S/C17H22N6O/c24-17-14(4-7-18-17)22-8-5-11(6-9-22)16-20-19-15-10-12-2-1-3-13(12)21-23(15)16/h10-11,14H,1-9H2,(H,18,24)
InChIKeyHVJKRBLHMPMEHE-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.68
Rot. Bonds2

About 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

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 (PubChem CID 126911383) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID126911383
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name3-[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
SMILESO=C1NCCC1N1CCC(c2nnc3cc4c(nn23)CCC4)CC1
InChIInChI=1S/C17H22N6O/c24-17-14(4-7-18-17)22-8-5-11(6-9-22)16-20-19-15-10-12-2-1-3-13(12)21-23(15)16/h10-11,14H,1-9H2,(H,18,24)
InChIKeyHVJKRBLHMPMEHE-UHFFFAOYSA-N
XLogP0.68
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
3-[4-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]pyrrolidin-2-one
CID 126913243
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
3-methyl-5-[[4-(1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-12-yl)piperidin-1-yl]methyl]pyrimidin-4-one
CID 126911310
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
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
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
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
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
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCCC1N1CCC(c2nnc3cc4c(nn23)CCC4)CC1.
What is the InChIKey of 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?
The InChIKey is HVJKRBLHMPMEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c24-17-14(4-7-18-17)22-8-5-11(6-9-22)16-20-19-15-10-12-2-1-3-13(12)21-23(15)16/h10-11,14H,1-9H2,(H,18,24).
What are the key properties of 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?
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 has a molecular weight of 326.40 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126911383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).