2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide

C81H91N11O9 — CID 134370106

About 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide

2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide (PubChem CID 134370106) has the molecular formula C81H91N11O9 and a molecular weight of 1362.69 g/mol. Its IUPAC name is 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide
• PubChem CID: 134370106
• Molecular Formula: C81H91N11O9
• Molecular Weight: 1362.69 g/mol
• Exact Mass: 1361.70
• IUPAC Name: 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide
• SMILES: COc1cccc(C(=O)NC(C)c2ccc(C3CC(CN(Cc4cc(-c5cn6c(n5)CCC6)ccc4N4CCOC(c5cc(C)c(OC)cc5C(=O)NCc5cc(-c6cn7c(n6)CCC7)ccc5N5CCOCC5C)C4)C(=O)c4ccc(C)c(OC)c4)CCO3)c(-c3cn4c(n3)CCC4)c2)c1
• InChI: InChI=1S/C81H91N11O9/c1-50-17-18-59(40-72(50)97-6)81(95)91(43-54-25-31-100-74(35-54)63-22-19-55(39-64(63)69-47-90-28-11-16-78(90)86-69)53(4)83-79(93)58-12-8-13-62(38-58)96-5)44-61-37-57(68-46-89-27-10-15-77(89)85-68)20-23-70(61)87-29-33-101-75(48-87)65-34-51(2)73(98-7)41-66(65)80(94)82-42-60-36-56(67-45-88-26-9-14-76(88)84-67)21-24-71(60)92-30-32-99-49-52(92)3/h8,12-13,17-24,34,36-41,45-47,52-54,74-75H,9-11,14-16,25-33,35,42-44,48-49H2,1-7H3,(H,82,94)(H,83,93)
• InChIKey: YOALKDITTTWNNJ-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 193.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.69
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide?

The IUPAC name of 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide (CID 134370106) is 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide.

What is the SMILES notation for 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide?

The canonical SMILES for 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide is COc1cccc(C(=O)NC(C)c2ccc(C3CC(CN(Cc4cc(-c5cn6c(n5)CCC6)ccc4N4CCOC(c5cc(C)c(OC)cc5C(=O)NCc5cc(-c6cn7c(n6)CCC7)ccc5N5CCOCC5C)C4)C(=O)c4ccc(C)c(OC)c4)CCO3)c(-c3cn4c(n3)CCC4)c2)c1.

What is the InChIKey of 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide?

The InChIKey is YOALKDITTTWNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H91N11O9/c1-50-17-18-59(40-72(50)97-6)81(95)91(43-54-25-31-100-74(35-54)63-22-19-55(39-64(63)69-47-90-28-11-16-78(90)86-69)53(4)83-79(93)58-12-8-13-62(38-58)96-5)44-61-37-57(68-46-89-27-10-15-77(89)85-68)20-23-70(61)87-29-33-101-75(48-87)65-34-51(2)73(98-7)41-66(65)80(94)82-42-60-36-56(67-45-88-26-9-14-76(88)84-67)21-24-71(60)92-30-32-99-49-52(92)3/h8,12-13,17-24,34,36-41,45-47,52-54,74-75H,9-11,14-16,25-33,35,42-44,48-49H2,1-7H3,(H,82,94)(H,83,93).

What are the key properties of 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide?

2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide has a molecular weight of 1362.69 g/mol, XLogP of 12.79, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-[[[2-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-4-[1-[(3-methoxybenzoyl)amino]ethyl]phenyl]oxan-4-yl]methyl-(3-methoxy-4-methylbenzoyl)amino]methyl]phenyl]morpholin-2-yl]-N-[[5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2-(3-methylmorpholin-4-yl)phenyl]methyl]-5-methoxy-4-methylbenzamide is sourced from PubChem (CID 134370106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).