19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione

C30H42N6O4 — CID 155499343

About 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione

19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione (PubChem CID 155499343) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione.

Molecular Properties

• Compound Name: 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
• PubChem CID: 155499343
• Molecular Formula: C30H42N6O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.33
• IUPAC Name: 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione
• SMILES: CC(C)CC(=O)N1CCCC(=O)N(CCc2ccccc2)CC(=O)NC2CCc3c(c(nn3C)C(=O)NCC1)C2
• InChI: InChI=1S/C30H42N6O4/c1-21(2)18-28(39)35-15-7-10-27(38)36(16-13-22-8-5-4-6-9-22)20-26(37)32-23-11-12-25-24(19-23)29(33-34(25)3)30(40)31-14-17-35/h4-6,8-9,21,23H,7,10-20H2,1-3H3,(H,31,40)(H,32,37)
• InChIKey: SDCDTZOHMGONRU-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione?

The IUPAC name of 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione (CID 155499343) is 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione.

What is the SMILES notation for 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione?

The canonical SMILES for 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione is CC(C)CC(=O)N1CCCC(=O)N(CCc2ccccc2)CC(=O)NC2CCc3c(c(nn3C)C(=O)NCC1)C2.

What is the InChIKey of 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione?

The InChIKey is SDCDTZOHMGONRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-21(2)18-28(39)35-15-7-10-27(38)36(16-13-22-8-5-4-6-9-22)20-26(37)32-23-11-12-25-24(19-23)29(33-34(25)3)30(40)31-14-17-35/h4-6,8-9,21,23H,7,10-20H2,1-3H3,(H,31,40)(H,32,37).

What are the key properties of 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione?

19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione has a molecular weight of 550.70 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-methyl-6-(3-methylbutanoyl)-11-(2-phenylethyl)-3,6,11,14,19,20-hexazatricyclo[13.5.2.018,21]docosa-1(20),18(21)-diene-2,10,13-trione is sourced from PubChem (CID 155499343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).