1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one

C13H20N4O — CID 73440492

IUPAC1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one
SMILESCCCC(=O)N1C[C@H]2CCc3nnc(C)n3[C@H]2C1
InChIInChI=1S/C13H20N4O/c1-3-4-13(18)16-7-10-5-6-12-15-14-9(2)17(12)11(10)8-16/h10-11H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyPBAZAJCKEPBEQH-MNOVXSKESA-N
MW248.33 g/mol
LogP1.33
Rot. Bonds2

About 1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one

1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one (PubChem CID 73440492) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one
PubChem CID73440492
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one
SMILESCCCC(=O)N1C[C@H]2CCc3nnc(C)n3[C@H]2C1
InChIInChI=1S/C13H20N4O/c1-3-4-13(18)16-7-10-5-6-12-15-14-9(2)17(12)11(10)8-16/h10-11H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyPBAZAJCKEPBEQH-MNOVXSKESA-N
XLogP1.33
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one?
The IUPAC name of 1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one (CID 73440492) is 1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one.
What is the SMILES notation for 1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one?
The canonical SMILES for 1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one is CCCC(=O)N1C[C@H]2CCc3nnc(C)n3[C@H]2C1.
What is the InChIKey of 1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one?
The InChIKey is PBAZAJCKEPBEQH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-4-13(18)16-7-10-5-6-12-15-14-9(2)17(12)11(10)8-16/h10-11H,3-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one?
1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one has a molecular weight of 248.33 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one is sourced from PubChem (CID 73440492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).