12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

C21H22N6O3 — CID 3243784

IUPAC12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCc1nn(C(C)C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc3occc3n12
InChIInChI=1S/C21H22N6O3/c1-14(20(28)25-10-8-24(9-11-25)19-5-3-4-7-22-19)27-21(29)17-13-18-16(6-12-30-18)26(17)15(2)23-27/h3-7,12-14H,8-11H2,1-2H3
InChIKeyOGKQJPKEAGMHQF-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.86
Rot. Bonds3

About 12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one

12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (PubChem CID 3243784) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.

Molecular Properties

Compound Name12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
PubChem CID3243784
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
SMILESCc1nn(C(C)C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc3occc3n12
InChIInChI=1S/C21H22N6O3/c1-14(20(28)25-10-8-24(9-11-25)19-5-3-4-7-22-19)27-21(29)17-13-18-16(6-12-30-18)26(17)15(2)23-27/h3-7,12-14H,8-11H2,1-2H3
InChIKeyOGKQJPKEAGMHQF-UHFFFAOYSA-N
XLogP1.86
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The IUPAC name of 12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one (CID 3243784) is 12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one.
What is the SMILES notation for 12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The canonical SMILES for 12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is Cc1nn(C(C)C(=O)N2CCN(c3ccccn3)CC2)c(=O)c2cc3occc3n12.
What is the InChIKey of 12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
The InChIKey is OGKQJPKEAGMHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-14(20(28)25-10-8-24(9-11-25)19-5-3-4-7-22-19)27-21(29)17-13-18-16(6-12-30-18)26(17)15(2)23-27/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of 12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one?
12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one has a molecular weight of 406.45 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-10-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one is sourced from PubChem (CID 3243784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).