10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane

C46H62N10O4 — CID 158146957

About 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane

10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane (PubChem CID 158146957) has the molecular formula C46H62N10O4 and a molecular weight of 819.07 g/mol. Its IUPAC name is 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane.

Molecular Properties

• Compound Name: 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane
• PubChem CID: 158146957
• Molecular Formula: C46H62N10O4
• Molecular Weight: 819.07 g/mol
• Exact Mass: 818.50
• IUPAC Name: 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane
• SMILES: CC.CC.CC.CC(C)(C)N1C(=O)OCc2nc3[nH]ccc3cc21.CC(C)(C)n1ccc(=O)c2nc3[nH]ccc3cc21.CC(C)(C)n1cnc(=O)c2nc3[nH]ccc3cc21
• InChI: InChI=1S/C14H15N3O.C13H14N4O.C13H15N3O2.3C2H6/c1-14(2,3)17-7-5-11(18)12-10(17)8-9-4-6-15-13(9)16-12;1-13(2,3)17-7-15-12(18)10-9(17)6-8-4-5-14-11(8)16-10;1-13(2,3)16-10-6-8-4-5-14-11(8)15-9(10)7-18-12(16)17;3*1-2/h4-8H,1-3H3,(H,15,16);4-7H,1-3H3,(H,14,16);4-6H,7H2,1-3H3,(H,14,15);3*1-2H3
• InChIKey: FUQDXLXCZDDVQT-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 172.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.07
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane?

The IUPAC name of 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane (CID 158146957) is 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane.

What is the SMILES notation for 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane?

The canonical SMILES for 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane is CC.CC.CC.CC(C)(C)N1C(=O)OCc2nc3[nH]ccc3cc21.CC(C)(C)n1ccc(=O)c2nc3[nH]ccc3cc21.CC(C)(C)n1cnc(=O)c2nc3[nH]ccc3cc21.

What is the InChIKey of 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane?

The InChIKey is FUQDXLXCZDDVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O.C13H14N4O.C13H15N3O2.3C2H6/c1-14(2,3)17-7-5-11(18)12-10(17)8-9-4-6-15-13(9)16-12;1-13(2,3)17-7-15-12(18)10-9(17)6-8-4-5-14-11(8)16-10;1-13(2,3)16-10-6-8-4-5-14-11(8)15-9(10)7-18-12(16)17;3*1-2/h4-8H,1-3H3,(H,15,16);4-7H,1-3H3,(H,14,16);4-6H,7H2,1-3H3,(H,14,15);3*1-2H3.

What are the key properties of 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane?

10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane has a molecular weight of 819.07 g/mol, XLogP of 10.56, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-tert-butyl-12-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-11-one;1-tert-butyl-6H-pyrrolo[2,3-b][1,5]naphthyridin-4-one;10-tert-butyl-2,4,10,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,11-pentaen-13-one;ethane is sourced from PubChem (CID 158146957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).