(3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

C45H53Cl2F3N8O6 — CID 146584677

About (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

(3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146584677) has the molecular formula C45H53Cl2F3N8O6 and a molecular weight of 929.87 g/mol. Its IUPAC name is (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 146584677
• Molecular Formula: C45H53Cl2F3N8O6
• Molecular Weight: 929.87 g/mol
• Exact Mass: 928.34
• IUPAC Name: (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• SMILES: COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)nc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O
• InChI: InChI=1S/C45H53Cl2F3N8O6/c1-28-41(60)53-36(26-63-6)43(62)56(5)44(20-29-8-11-32(46)12-9-29)16-7-17-57(27-44)42(61)31(21-45(48,49)50)18-40(59)58(28)24-30-10-13-33(47)19-38(30)64-34-14-15-35(51-22-34)37-23-52-39(55(37)4)25-54(2)3/h8-15,19,22-23,28,31,36H,7,16-18,20-21,24-27H2,1-6H3,(H,53,60)/t28-,31-,36-,44+/m0/s1
• InChIKey: OGQMNAXCCVMAIA-GIWGUXGFSA-N
• XLogP: 6.53
• TPSA: 142.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.87
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146584677) is (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)nc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O.

What is the InChIKey of (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The InChIKey is OGQMNAXCCVMAIA-GIWGUXGFSA-N. The full InChI is InChI=1S/C45H53Cl2F3N8O6/c1-28-41(60)53-36(26-63-6)43(62)56(5)44(20-29-8-11-32(46)12-9-29)16-7-17-57(27-44)42(61)31(21-45(48,49)50)18-40(59)58(28)24-30-10-13-33(47)19-38(30)64-34-14-15-35(51-22-34)37-23-52-39(55(37)4)25-54(2)3/h8-15,19,22-23,28,31,36H,7,16-18,20-21,24-27H2,1-6H3,(H,53,60)/t28-,31-,36-,44+/m0/s1.

What are the key properties of (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

(3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 929.87 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146584677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).