5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione

C49H54N8O4 — CID 158538999

About 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione

5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione (PubChem CID 158538999) has the molecular formula C49H54N8O4 and a molecular weight of 819.02 g/mol. Its IUPAC name is 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione.

Molecular Properties

• Compound Name: 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione
• PubChem CID: 158538999
• Molecular Formula: C49H54N8O4
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.43
• IUPAC Name: 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione
• SMILES: CC(C)C(=O)CC(=O)N1Cc2ccccc2-c2c(nnn2C(C)C)-c2ccccc21.CC(C)C(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2C(C)C)-c2ccccc21
• InChI: InChI=1S/C25H28N4O2.C24H26N4O2/c1-16(2)22(30)13-14-23(31)28-15-18-9-5-6-10-19(18)25-24(26-27-29(25)17(3)4)20-11-7-8-12-21(20)28;1-15(2)21(29)13-22(30)27-14-17-9-5-6-10-18(17)24-23(25-26-28(24)16(3)4)19-11-7-8-12-20(19)27/h5-12,16-17H,13-15H2,1-4H3;5-12,15-16H,13-14H2,1-4H3
• InChIKey: HOHFJXQNHFEGNX-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 136.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione?

The IUPAC name of 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione (CID 158538999) is 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione.

What is the SMILES notation for 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione?

The canonical SMILES for 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione is CC(C)C(=O)CC(=O)N1Cc2ccccc2-c2c(nnn2C(C)C)-c2ccccc21.CC(C)C(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2C(C)C)-c2ccccc21.

What is the InChIKey of 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione?

The InChIKey is HOHFJXQNHFEGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.C24H26N4O2/c1-16(2)22(30)13-14-23(31)28-15-18-9-5-6-10-19(18)25-24(26-27-29(25)17(3)4)20-11-7-8-12-21(20)28;1-15(2)21(29)13-22(30)27-14-17-9-5-6-10-18(17)24-23(25-26-28(24)16(3)4)19-11-7-8-12-20(19)27/h5-12,16-17H,13-15H2,1-4H3;5-12,15-16H,13-14H2,1-4H3.

What are the key properties of 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione?

5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione has a molecular weight of 819.02 g/mol, XLogP of 9.70, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione;4-methyl-1-(3-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)pentane-1,3-dione is sourced from PubChem (CID 158538999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).