1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone

C19H26N6O — CID 25161363

IUPAC1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone
SMILESO=C(CN1CCc2cn3nccc3nc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C19H26N6O/c26-19(24-10-8-23(9-11-24)16-2-1-3-16)14-22-7-5-15-12-25-18(4-6-20-25)21-17(15)13-22/h4,6,12,16H,1-3,5,7-11,13-14H2
InChIKeyDEQLPRLWRDTTBW-UHFFFAOYSA-N
MW354.46 g/mol
LogP0.78
Rot. Bonds3

About 1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone

1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone (PubChem CID 25161363) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone.

Molecular Properties

Compound Name1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone
PubChem CID25161363
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone
SMILESO=C(CN1CCc2cn3nccc3nc2C1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C19H26N6O/c26-19(24-10-8-23(9-11-24)16-2-1-3-16)14-22-7-5-15-12-25-18(4-6-20-25)21-17(15)13-22/h4,6,12,16H,1-3,5,7-11,13-14H2
InChIKeyDEQLPRLWRDTTBW-UHFFFAOYSA-N
XLogP0.78
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone?
The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone (CID 25161363) is 1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone.
What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone?
The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone is O=C(CN1CCc2cn3nccc3nc2C1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone?
The InChIKey is DEQLPRLWRDTTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c26-19(24-10-8-23(9-11-24)16-2-1-3-16)14-22-7-5-15-12-25-18(4-6-20-25)21-17(15)13-22/h4,6,12,16H,1-3,5,7-11,13-14H2.
What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone?
1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone has a molecular weight of 354.46 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclobutylpiperazin-1-yl)-2-(2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-yl)ethanone is sourced from PubChem (CID 25161363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).