9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C35H37N5O5 — CID 75051676

About 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 75051676) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 75051676
• Molecular Formula: C35H37N5O5
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.28
• IUPAC Name: 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: COc1ccc(CC2NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(Cc3ccccc3)NC(=O)C3CCCN3C2=O)cc1
• InChI: InChI=1S/C35H37N5O5/c1-45-25-15-13-23(14-16-25)19-30-35(44)40-17-7-12-31(40)34(43)38-28(18-22-8-3-2-4-9-22)32(41)37-29(33(42)39-30)20-24-21-36-27-11-6-5-10-26(24)27/h2-6,8-11,13-16,21,28-31,36H,7,12,17-20H2,1H3,(H,37,41)(H,38,43)(H,39,42)
• InChIKey: OGVYQAXJPKYKOQ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 132.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 75051676) is 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is COc1ccc(CC2NC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C(Cc3ccccc3)NC(=O)C3CCCN3C2=O)cc1.

What is the InChIKey of 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is OGVYQAXJPKYKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O5/c1-45-25-15-13-23(14-16-25)19-30-35(44)40-17-7-12-31(40)34(43)38-28(18-22-8-3-2-4-9-22)32(41)37-29(33(42)39-30)20-24-21-36-27-11-6-5-10-26(24)27/h2-6,8-11,13-16,21,28-31,36H,7,12,17-20H2,1H3,(H,37,41)(H,38,43)(H,39,42).

What are the key properties of 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 607.71 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 75051676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).