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

C53H58Cl3N7O6 — CID 146584281

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

(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methyl-2,5-dihydropyrrol-3-yl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;hydrochloride (PubChem CID 146584281) has the molecular formula C53H58Cl3N7O6 and a molecular weight of 995.45 g/mol. Its IUPAC name is (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methyl-2,5-dihydropyrrol-3-yl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;hydrochloride.

Molecular Properties

• Compound Name: (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methyl-2,5-dihydropyrrol-3-yl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;hydrochloride
• PubChem CID: 146584281
• Molecular Formula: C53H58Cl3N7O6
• Molecular Weight: 995.45 g/mol
• Exact Mass: 993.35
• IUPAC Name: (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methyl-2,5-dihydropyrrol-3-yl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;hydrochloride
• SMILES: C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H]([C@@H]2CCc3ccccc32)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(C3=CCN(C)C3)n2C)cc1.Cl
• InChI: InChI=1S/C53H57Cl2N7O6.ClH/c1-33-50(65)57-45(31-63)51(66)58-53(27-34-9-15-39(54)16-10-34)22-6-23-61(32-53)52(67)44(43-20-14-35-7-4-5-8-42(35)43)26-48(64)62(33)30-37-11-17-40(55)25-47(37)68-41-18-12-36(13-19-41)46-28-56-49(60(46)3)38-21-24-59(2)29-38;/h4-5,7-13,15-19,21,25,28,33,43-45,63H,6,14,20,22-24,26-27,29-32H2,1-3H3,(H,57,65)(H,58,66);1H/t33-,43+,44-,45-,53+;/m0./s1
• InChIKey: PTUDTUMSWYKFEO-CPKFJJRSSA-N
• XLogP: 7.60
• TPSA: 149.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.45
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methyl-2,5-dihydropyrrol-3-yl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;hydrochloride (CID 146584281) is (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methyl-2,5-dihydropyrrol-3-yl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;hydrochloride.

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

The canonical SMILES for (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methyl-2,5-dihydropyrrol-3-yl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;hydrochloride is C[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C2)C(=O)[C@H]([C@@H]2CCc3ccccc32)CC(=O)N1Cc1ccc(Cl)cc1Oc1ccc(-c2cnc(C3=CCN(C)C3)n2C)cc1.Cl.

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

The InChIKey is PTUDTUMSWYKFEO-CPKFJJRSSA-N. The full InChI is InChI=1S/C53H57Cl2N7O6.ClH/c1-33-50(65)57-45(31-63)51(66)58-53(27-34-9-15-39(54)16-10-34)22-6-23-61(32-53)52(67)44(43-20-14-35-7-4-5-8-42(35)43)26-48(64)62(33)30-37-11-17-40(55)25-47(37)68-41-18-12-36(13-19-41)46-28-56-49(60(46)3)38-21-24-59(2)29-38;/h4-5,7-13,15-19,21,25,28,33,43-45,63H,6,14,20,22-24,26-27,29-32H2,1-3H3,(H,57,65)(H,58,66);1H/t33-,43+,44-,45-,53+;/m0./s1.

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

(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methyl-2,5-dihydropyrrol-3-yl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;hydrochloride has a molecular weight of 995.45 g/mol, XLogP of 7.60, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methyl-2,5-dihydropyrrol-3-yl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone;hydrochloride is sourced from PubChem (CID 146584281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).