2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

C35H38N6O5 — CID 19055724

About 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (PubChem CID 19055724) has the molecular formula C35H38N6O5 and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
• PubChem CID: 19055724
• Molecular Formula: C35H38N6O5
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.29
• IUPAC Name: 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
• SMILES: COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccc(Cn3cncn3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C35H38N6O5/c1-35(2)16-26-32(28(42)17-35)33(23-14-29(44-3)34(46-5)30(15-23)45-4)41(27-9-7-6-8-25(27)39-26)19-31(43)38-24-12-10-22(11-13-24)18-40-21-36-20-37-40/h6-15,20-21,33,39H,16-19H2,1-5H3,(H,38,43)
• InChIKey: ICKRBZLGQGVTSU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?

The IUPAC name of 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (CID 19055724) is 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.

What is the SMILES notation for 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?

The canonical SMILES for 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccc(Cn3cncn3)cc2)cc(OC)c1OC.

What is the InChIKey of 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?

The InChIKey is ICKRBZLGQGVTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O5/c1-35(2)16-26-32(28(42)17-35)33(23-14-29(44-3)34(46-5)30(15-23)45-4)41(27-9-7-6-8-25(27)39-26)19-31(43)38-24-12-10-22(11-13-24)18-40-21-36-20-37-40/h6-15,20-21,33,39H,16-19H2,1-5H3,(H,38,43).

What are the key properties of 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?

2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide has a molecular weight of 622.73 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-dimethyl-7-oxo-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19055724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).