11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone

C60H75Cl2N9O7 — CID 175819137

About 11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone

11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone (PubChem CID 175819137) has the molecular formula C60H75Cl2N9O7 and a molecular weight of 1105.22 g/mol. Its IUPAC name is 11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-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: 11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone
• PubChem CID: 175819137
• Molecular Formula: C60H75Cl2N9O7
• Molecular Weight: 1105.22 g/mol
• Exact Mass: 1103.52
• IUPAC Name: 11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone
• SMILES: COCC1NC(=O)C(CCCN)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN4CCCC4)n3C)cc2)C(=O)CC(Cc2ccccc2)C(=O)N(C)C2CCCCC2NC(=O)CC(Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C60H75Cl2N9O7/c1-67-47(32-41-18-23-45(61)24-19-41)35-56(72)65-49-15-8-9-16-51(49)69(3)59(75)44(31-40-13-6-5-7-14-40)33-57(73)71(52(17-12-28-63)58(74)66-50(39-77-4)60(67)76)37-43-20-25-46(62)34-54(43)78-48-26-21-42(22-27-48)53-36-64-55(68(53)2)38-70-29-10-11-30-70/h5-7,13-14,18-27,34,36,44,47,49-52H,8-12,15-17,28-33,35,37-39,63H2,1-4H3,(H,65,72)(H,66,74)
• InChIKey: NUTIDXYRAVOOLJ-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 184.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.22
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-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 11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone (CID 175819137) is 11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-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 11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-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 11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,17-dimethyl-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone is COCC1NC(=O)C(CCCN)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN4CCCC4)n3C)cc2)C(=O)CC(Cc2ccccc2)C(=O)N(C)C2CCCCC2NC(=O)CC(Cc2ccc(Cl)cc2)N(C)C1=O.

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

The InChIKey is NUTIDXYRAVOOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75Cl2N9O7/c1-67-47(32-41-18-23-45(61)24-19-41)35-56(72)65-49-15-8-9-16-51(49)69(3)59(75)44(31-40-13-6-5-7-14-40)33-57(73)71(52(17-12-28-63)58(74)66-50(39-77-4)60(67)76)37-43-20-25-46(62)34-54(43)78-48-26-21-42(22-27-48)53-36-64-55(68(53)2)38-70-29-10-11-30-70/h5-7,13-14,18-27,34,36,44,47,49-52H,8-12,15-17,28-33,35,37-39,63H2,1-4H3,(H,65,72)(H,66,74).

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

11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-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 1105.22 g/mol, XLogP of 7.96, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-aminopropyl)-15-benzyl-12-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-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 175819137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).