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

C49H56Cl2N8O6 — CID 146584244

IUPAC(3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESCOC[C@@H]1NC(=O)[C@H](C)N(Cc2ncc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O
InChIInChI=1S/C49H56Cl2N8O6/c1-32-46(61)54-41(30-64-5)47(62)55-49(25-34-12-16-37(50)17-13-34)20-9-21-58(31-49)48(63)36(22-33-10-7-6-8-11-33)23-45(60)59(32)28-40-43(24-38(51)26-52-40)65-39-18-14-35(15-19-39)42-27-53-44(57(42)4)29-56(2)3/h6-8,10-19,24,26-27,32,36,41H,9,20-23,25,28-31H2,1-5H3,(H,54,61)(H,55,62)/t32-,36+,41-,49+/m0/s1
InChIKeyCEZOCMWFDABKJH-MOFSCOFJSA-N
MW923.94 g/mol
LogP6.47
Rot. Bonds13

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

(3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 146584244) has the molecular formula C49H56Cl2N8O6 and a molecular weight of 923.94 g/mol. Its IUPAC name is (3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-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-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
PubChem CID146584244
Molecular FormulaC49H56Cl2N8O6
Molecular Weight923.94 g/mol
Exact Mass922.37
IUPAC Name(3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
SMILESCOC[C@@H]1NC(=O)[C@H](C)N(Cc2ncc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O
InChIInChI=1S/C49H56Cl2N8O6/c1-32-46(61)54-41(30-64-5)47(62)55-49(25-34-12-16-37(50)17-13-34)20-9-21-58(31-49)48(63)36(22-33-10-7-6-8-11-33)23-45(60)59(32)28-40-43(24-38(51)26-52-40)65-39-18-14-35(15-19-39)42-27-53-44(57(42)4)29-56(2)3/h6-8,10-19,24,26-27,32,36,41H,9,20-23,25,28-31H2,1-5H3,(H,54,61)(H,55,62)/t32-,36+,41-,49+/m0/s1
InChIKeyCEZOCMWFDABKJH-MOFSCOFJSA-N
XLogP6.47
TPSA151.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.94
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-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-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 146584244) is (3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-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-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-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-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-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](Cc2ccccc2)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.
What is the InChIKey of (3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
The InChIKey is CEZOCMWFDABKJH-MOFSCOFJSA-N. The full InChI is InChI=1S/C49H56Cl2N8O6/c1-32-46(61)54-41(30-64-5)47(62)55-49(25-34-12-16-37(50)17-13-34)20-9-21-58(31-49)48(63)36(22-33-10-7-6-8-11-33)23-45(60)59(32)28-40-43(24-38(51)26-52-40)65-39-18-14-35(15-19-39)42-27-53-44(57(42)4)29-56(2)3/h6-8,10-19,24,26-27,32,36,41H,9,20-23,25,28-31H2,1-5H3,(H,54,61)(H,55,62)/t32-,36+,41-,49+/m0/s1.
What are the key properties of (3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?
(3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 923.94 g/mol, XLogP of 6.47, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146584244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).