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

C44H51Cl2F3N8O6 — CID 146583969

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

(3S,7S,10S,13R)-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146583969) has the molecular formula C44H51Cl2F3N8O6 and a molecular weight of 915.84 g/mol. Its IUPAC name is (3S,7S,10S,13R)-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-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-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 146583969
• Molecular Formula: C44H51Cl2F3N8O6
• Molecular Weight: 915.84 g/mol
• Exact Mass: 914.33
• IUPAC Name: (3S,7S,10S,13R)-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-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(Cc2ncc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O
• InChI: InChI=1S/C44H51Cl2F3N8O6/c1-27-40(59)52-35(25-62-5)41(60)53-43(19-28-7-11-31(45)12-8-28)15-6-16-56(26-43)42(61)30(20-44(47,48)49)17-39(58)57(27)23-34-37(18-32(46)21-50-34)63-33-13-9-29(10-14-33)36-22-51-38(55(36)4)24-54(2)3/h7-14,18,21-22,27,30,35H,6,15-17,19-20,23-26H2,1-5H3,(H,52,59)(H,53,60)/t27-,30-,35-,43+/m0/s1
• InChIKey: BULICWKQAHHKQL-NLQPGKQYSA-N
• XLogP: 6.18
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.84
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10S,13R)-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-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-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146583969) is (3S,7S,10S,13R)-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-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-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-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-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-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(Cc2ncc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.

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

The InChIKey is BULICWKQAHHKQL-NLQPGKQYSA-N. The full InChI is InChI=1S/C44H51Cl2F3N8O6/c1-27-40(59)52-35(25-62-5)41(60)53-43(19-28-7-11-31(45)12-8-28)15-6-16-56(26-43)42(61)30(20-44(47,48)49)17-39(58)57(27)23-34-37(18-32(46)21-50-34)63-33-13-9-29(10-14-33)36-22-51-38(55(36)4)24-54(2)3/h7-14,18,21-22,27,30,35H,6,15-17,19-20,23-26H2,1-5H3,(H,52,59)(H,53,60)/t27-,30-,35-,43+/m0/s1.

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

(3S,7S,10S,13R)-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 915.84 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10S,13R)-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146583969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).