3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide

C58H64Cl2N6O5 — CID 153380031

About 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide

3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide (PubChem CID 153380031) has the molecular formula C58H64Cl2N6O5 and a molecular weight of 996.09 g/mol. Its IUPAC name is 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide
• PubChem CID: 153380031
• Molecular Formula: C58H64Cl2N6O5
• Molecular Weight: 996.09 g/mol
• Exact Mass: 994.43
• IUPAC Name: 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide
• SMILES: COc1cc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)CC2CC2)cc(CCC2Cc3nc(-c4ccc(OC5CCC5)c(CN(C)C(=O)Cc5ccc(Cl)c(Cl)c5)c4)cn3C2)c1C
• InChI: InChI=1S/C58H64Cl2N6O5/c1-36-40(26-43(29-54(36)69-3)58(68)66(30-37-12-13-37)33-45-28-42(18-21-53(45)71-47-9-5-10-47)50-34-64-22-6-11-55(64)61-50)16-14-39-24-56-62-51(35-65(56)31-39)41-17-20-52(70-46-7-4-8-46)44(27-41)32-63(2)57(67)25-38-15-19-48(59)49(60)23-38/h15,17-21,23,26-29,34-35,37,39,46-47H,4-14,16,22,24-25,30-33H2,1-3H3
• InChIKey: BVUPPWYYFQDPPZ-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 103.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.09
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide?

The IUPAC name of 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide (CID 153380031) is 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide.

What is the SMILES notation for 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide?

The canonical SMILES for 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide is COc1cc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)CC2CC2)cc(CCC2Cc3nc(-c4ccc(OC5CCC5)c(CN(C)C(=O)Cc5ccc(Cl)c(Cl)c5)c4)cn3C2)c1C.

What is the InChIKey of 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide?

The InChIKey is BVUPPWYYFQDPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64Cl2N6O5/c1-36-40(26-43(29-54(36)69-3)58(68)66(30-37-12-13-37)33-45-28-42(18-21-53(45)71-47-9-5-10-47)50-34-64-22-6-11-55(64)61-50)16-14-39-24-56-62-51(35-65(56)31-39)41-17-20-52(70-46-7-4-8-46)44(27-41)32-63(2)57(67)25-38-15-19-48(59)49(60)23-38/h15,17-21,23,26-29,34-35,37,39,46-47H,4-14,16,22,24-25,30-33H2,1-3H3.

What are the key properties of 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide?

3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide has a molecular weight of 996.09 g/mol, XLogP of 11.90, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-cyclobutyloxy-3-[[[2-(3,4-dichlorophenyl)acetyl]-methylamino]methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]ethyl]-N-[[2-cyclobutyloxy-5-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-N-(cyclopropylmethyl)-5-methoxy-4-methylbenzamide is sourced from PubChem (CID 153380031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).