10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione

C34H46N6O7 — CID 155913759

About 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione

10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione (PubChem CID 155913759) has the molecular formula C34H46N6O7 and a molecular weight of 650.78 g/mol. Its IUPAC name is 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione.

Molecular Properties

• Compound Name: 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione
• PubChem CID: 155913759
• Molecular Formula: C34H46N6O7
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.34
• IUPAC Name: 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione
• SMILES: COc1ccc2c(C)c(C(=O)N3CCCNC(=O)CN(C)C(=O)c4nn(C)c5c4CC(CC5)N(CCC(C)C)C(=O)C3)oc2c1OC
• InChI: InChI=1S/C34H46N6O7/c1-20(2)13-16-40-22-9-11-25-24(17-22)29(36-38(25)5)33(43)37(4)18-27(41)35-14-8-15-39(19-28(40)42)34(44)30-21(3)23-10-12-26(45-6)32(46-7)31(23)47-30/h10,12,20,22H,8-9,11,13-19H2,1-7H3,(H,35,41)
• InChIKey: NPSGRAQPISOISS-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 139.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione?

The IUPAC name of 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione (CID 155913759) is 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione.

What is the SMILES notation for 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione?

The canonical SMILES for 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione is COc1ccc2c(C)c(C(=O)N3CCCNC(=O)CN(C)C(=O)c4nn(C)c5c4CC(CC5)N(CCC(C)C)C(=O)C3)oc2c1OC.

What is the InChIKey of 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione?

The InChIKey is NPSGRAQPISOISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O7/c1-20(2)13-16-40-22-9-11-25-24(17-22)29(36-38(25)5)33(43)37(4)18-27(41)35-14-8-15-39(19-28(40)42)34(44)30-21(3)23-10-12-26(45-6)32(46-7)31(23)47-30/h10,12,20,22H,8-9,11,13-19H2,1-7H3,(H,35,41).

What are the key properties of 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione?

10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione has a molecular weight of 650.78 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione is sourced from PubChem (CID 155913759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).