(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

C53H58Cl2N6O6 — CID 159207755

About (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone

(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (PubChem CID 159207755) has the molecular formula C53H58Cl2N6O6 and a molecular weight of 945.99 g/mol. Its IUPAC name is (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• PubChem CID: 159207755
• Molecular Formula: C53H58Cl2N6O6
• Molecular Weight: 945.99 g/mol
• Exact Mass: 944.38
• IUPAC Name: (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
• SMILES: C[C@H]1C(=O)C[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(C3CN(C)C3)n2C)cc1
• InChI: InChI=1S/C53H58Cl2N6O6/c1-33-47(63)23-38(31-62)51(65)57-53(26-34-9-15-40(54)16-10-34)21-6-22-60(32-53)52(66)45(44-20-14-35-7-4-5-8-43(35)44)25-49(64)61(33)30-37-11-17-41(55)24-48(37)67-42-18-12-36(13-19-42)46-27-56-50(59(46)3)39-28-58(2)29-39/h4-5,7-13,15-19,24,27,33,38-39,44-45,62H,6,14,20-23,25-26,28-32H2,1-3H3,(H,57,65)/t33-,38-,44+,45-,53+/m0/s1
• InChIKey: KQCCWESCNJVMAM-WFLYRASBSA-N
• XLogP: 7.97
• TPSA: 137.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.99
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
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-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone (CID 159207755) is (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is C[C@H]1C(=O)C[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(C3CN(C)C3)n2C)cc1.

What is the InChIKey of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

The InChIKey is KQCCWESCNJVMAM-WFLYRASBSA-N. The full InChI is InChI=1S/C53H58Cl2N6O6/c1-33-47(63)23-38(31-62)51(65)57-53(26-34-9-15-40(54)16-10-34)21-6-22-60(32-53)52(66)45(44-20-14-35-7-4-5-8-43(35)44)25-49(64)61(33)30-37-11-17-41(55)24-48(37)67-42-18-12-36(13-19-42)46-27-56-50(59(46)3)39-28-58(2)29-39/h4-5,7-13,15-19,24,27,33,38-39,44-45,62H,6,14,20-23,25-26,28-32H2,1-3H3,(H,57,65)/t33-,38-,44+,45-,53+/m0/s1.

What are the key properties of (3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone?

(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[3-methyl-2-(1-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone has a molecular weight of 945.99 g/mol, XLogP of 7.97, 10 rotatable bonds, 2 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-methylazetidin-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-1,6,12-triazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 159207755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).