13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene

C32H46N4O5 — CID 143377297

About 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene

13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene (PubChem CID 143377297) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene.

Molecular Properties

• Compound Name: 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene
• PubChem CID: 143377297
• Molecular Formula: C32H46N4O5
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.35
• IUPAC Name: 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene
• SMILES: CCC(C)C1NCC2CCc3cccc(c3O2)CCCNC(=O)CNC(=O)C(CO)N(C)C1=O.Cc1ccccc1
• InChI: InChI=1S/C25H38N4O5.C7H8/c1-4-16(2)22-25(33)29(3)20(15-30)24(32)28-14-21(31)26-12-6-9-17-7-5-8-18-10-11-19(13-27-22)34-23(17)18;1-7-5-3-2-4-6-7/h5,7-8,16,19-20,22,27,30H,4,6,9-15H2,1-3H3,(H,26,31)(H,28,32);2-6H,1H3
• InChIKey: LVNGXRUABZAQHA-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene?

The IUPAC name of 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene (CID 143377297) is 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene.

What is the SMILES notation for 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene?

The canonical SMILES for 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene is CCC(C)C1NCC2CCc3cccc(c3O2)CCCNC(=O)CNC(=O)C(CO)N(C)C1=O.Cc1ccccc1.

What is the InChIKey of 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene?

The InChIKey is LVNGXRUABZAQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5.C7H8/c1-4-16(2)22-25(33)29(3)20(15-30)24(32)28-14-21(31)26-12-6-9-17-7-5-8-18-10-11-19(13-27-22)34-23(17)18;1-7-5-3-2-4-6-7/h5,7-8,16,19-20,22,27,30H,4,6,9-15H2,1-3H3,(H,26,31)(H,28,32);2-6H,1H3.

What are the key properties of 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene?

13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene has a molecular weight of 566.74 g/mol, XLogP of 2.38, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-butan-2-yl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene is sourced from PubChem (CID 143377297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).