(1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone

C59H75Cl2N9O7 — CID 146596588

About (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone

(1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone (PubChem CID 146596588) has the molecular formula C59H75Cl2N9O7 and a molecular weight of 1093.21 g/mol. Its IUPAC name is (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone.

Molecular Properties

• Compound Name: (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone
• PubChem CID: 146596588
• Molecular Formula: C59H75Cl2N9O7
• Molecular Weight: 1093.21 g/mol
• Exact Mass: 1091.52
• IUPAC Name: (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone
• SMILES: COC[C@@H]1NC(=O)[C@@H](CCN(C)C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]2CCCC[C@@H]2NC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C59H75Cl2N9O7/c1-65(2)29-28-51-57(73)64-49(38-76-8)59(75)67(5)46(31-40-18-23-44(60)24-19-40)34-55(71)63-48-16-12-13-17-50(48)69(7)58(74)43(30-39-14-10-9-11-15-39)32-56(72)70(51)36-42-20-25-45(61)33-53(42)77-47-26-21-41(22-27-47)52-35-62-54(68(52)6)37-66(3)4/h9-11,14-15,18-27,33,35,43,46,48-51H,12-13,16-17,28-32,34,36-38H2,1-8H3,(H,63,71)(H,64,73)/t43-,46+,48+,49+,50+,51-/m1/s1
• InChIKey: WASLBPDYGIODNJ-KWTDZDFBSA-N
• XLogP: 7.64
• TPSA: 161.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.21
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

The IUPAC name of (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone (CID 146596588) is (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone.

What is the SMILES notation for (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

The canonical SMILES for (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone is COC[C@@H]1NC(=O)[C@@H](CCN(C)C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]2CCCC[C@@H]2NC(=O)C[C@H](Cc2ccc(Cl)cc2)N(C)C1=O.

What is the InChIKey of (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

The InChIKey is WASLBPDYGIODNJ-KWTDZDFBSA-N. The full InChI is InChI=1S/C59H75Cl2N9O7/c1-65(2)29-28-51-57(73)64-49(38-76-8)59(75)67(5)46(31-40-18-23-44(60)24-19-40)34-55(71)63-48-16-12-13-17-50(48)69(7)58(74)43(30-39-14-10-9-11-15-39)32-56(72)70(51)36-42-20-25-45(61)33-53(42)77-47-26-21-41(22-27-47)52-35-62-54(68(52)6)37-66(3)4/h9-11,14-15,18-27,33,35,43,46,48-51H,12-13,16-17,28-32,34,36-38H2,1-8H3,(H,63,71)(H,64,73)/t43-,46+,48+,49+,50+,51-/m1/s1.

What are the key properties of (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

(1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone has a molecular weight of 1093.21 g/mol, XLogP of 7.64, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,8S,11R,15R,18S)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-11-[2-(dimethylamino)ethyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone is sourced from PubChem (CID 146596588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).