6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol

C29H42N4O5 — CID 145499004

About 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol

6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol (PubChem CID 145499004) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol.

Molecular Properties

• Compound Name: 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol
• PubChem CID: 145499004
• Molecular Formula: C29H42N4O5
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.32
• IUPAC Name: 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol
• SMILES: CCC(C)C1NCCOc2ccccc2CCCNC(=O)C(c2ccccc2)NC(=O)CN(C)C1=O.CO
• InChI: InChI=1S/C28H38N4O4.CH4O/c1-4-20(2)25-28(35)32(3)19-24(33)31-26(22-12-6-5-7-13-22)27(34)30-16-10-14-21-11-8-9-15-23(21)36-18-17-29-25;1-2/h5-9,11-13,15,20,25-26,29H,4,10,14,16-19H2,1-3H3,(H,30,34)(H,31,33);2H,1H3
• InChIKey: MIIHYAGVEDBRSD-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol?

The IUPAC name of 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol (CID 145499004) is 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol.

What is the SMILES notation for 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol?

The canonical SMILES for 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol is CCC(C)C1NCCOc2ccccc2CCCNC(=O)C(c2ccccc2)NC(=O)CN(C)C1=O.CO.

What is the InChIKey of 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol?

The InChIKey is MIIHYAGVEDBRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4.CH4O/c1-4-20(2)25-28(35)32(3)19-24(33)31-26(22-12-6-5-7-13-22)27(34)30-16-10-14-21-11-8-9-15-23(21)36-18-17-29-25;1-2/h5-9,11-13,15,20,25-26,29H,4,10,14,16-19H2,1-3H3,(H,30,34)(H,31,33);2H,1H3.

What are the key properties of 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol?

6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol has a molecular weight of 526.68 g/mol, XLogP of 2.06, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butan-2-yl-8-methyl-12-phenyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;methanol is sourced from PubChem (CID 145499004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).