(3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

C48H53Cl2N7O6 — CID 146584066

About (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

(3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146584066) has the molecular formula C48H53Cl2N7O6 and a molecular weight of 894.90 g/mol. Its IUPAC name is (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 146584066
• Molecular Formula: C48H53Cl2N7O6
• Molecular Weight: 894.90 g/mol
• Exact Mass: 893.34
• IUPAC Name: (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• SMILES: CNCc1ncc(-c2ccc(Oc3cc(Cl)ccc3CN3C(=O)C[C@@H](Cc4ccccc4)C(=O)N4CCC[C@@](Cc5ccc(Cl)cc5)(C4)NC(=O)[C@H](CO)NC(=O)[C@@H]3C)cc2)n1C
• InChI: InChI=1S/C48H53Cl2N7O6/c1-31-45(60)53-40(29-58)46(61)54-48(25-33-10-15-37(49)16-11-33)20-7-21-56(30-48)47(62)36(22-32-8-5-4-6-9-32)23-44(59)57(31)28-35-12-17-38(50)24-42(35)63-39-18-13-34(14-19-39)41-26-52-43(27-51-2)55(41)3/h4-6,8-19,24,26,31,36,40,51,58H,7,20-23,25,27-30H2,1-3H3,(H,53,60)(H,54,61)/t31-,36+,40-,48+/m0/s1
• InChIKey: SHRDFKRZLQQOII-ULMJRUQSSA-N
• XLogP: 6.08
• TPSA: 158.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.90
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The IUPAC name of (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146584066) is (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The canonical SMILES for (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is CNCc1ncc(-c2ccc(Oc3cc(Cl)ccc3CN3C(=O)C[C@@H](Cc4ccccc4)C(=O)N4CCC[C@@](Cc5ccc(Cl)cc5)(C4)NC(=O)[C@H](CO)NC(=O)[C@@H]3C)cc2)n1C.

What is the InChIKey of (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The InChIKey is SHRDFKRZLQQOII-ULMJRUQSSA-N. The full InChI is InChI=1S/C48H53Cl2N7O6/c1-31-45(60)53-40(29-58)46(61)54-48(25-33-10-15-37(49)16-11-33)20-7-21-56(30-48)47(62)36(22-32-8-5-4-6-9-32)23-44(59)57(31)28-35-12-17-38(50)24-42(35)63-39-18-13-34(14-19-39)41-26-52-43(27-51-2)55(41)3/h4-6,8-19,24,26,31,36,40,51,58H,7,20-23,25,27-30H2,1-3H3,(H,53,60)(H,54,61)/t31-,36+,40-,48+/m0/s1.

What are the key properties of (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

(3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 894.90 g/mol, XLogP of 6.08, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146584066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).