11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C16H22N4O3 — CID 142565225

IUPAC11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCOCC(C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O
InChIInChI=1S/C16H22N4O3/c1-9(8-23-5)19-7-10-13(15(19)22)17-12-6-11(16(2,3)4)18-20(12)14(10)21/h6,9,18H,7-8H2,1-5H3
InChIKeyYNMPGGLJBFOLOZ-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.31
Rot. Bonds3

About 11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 142565225) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID142565225
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCOCC(C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O
InChIInChI=1S/C16H22N4O3/c1-9(8-23-5)19-7-10-13(15(19)22)17-12-6-11(16(2,3)4)18-20(12)14(10)21/h6,9,18H,7-8H2,1-5H3
InChIKeyYNMPGGLJBFOLOZ-UHFFFAOYSA-N
XLogP1.31
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 142565225) is 11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is COCC(C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O.
What is the InChIKey of 11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is YNMPGGLJBFOLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-9(8-23-5)19-7-10-13(15(19)22)17-12-6-11(16(2,3)4)18-20(12)14(10)21/h6,9,18H,7-8H2,1-5H3.
What are the key properties of 11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 318.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5-(1-methoxypropan-2-yl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 142565225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).