methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate

C44H41N7O5 — CID 123573639

About methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate

methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate (PubChem CID 123573639) has the molecular formula C44H41N7O5 and a molecular weight of 747.86 g/mol. Its IUPAC name is methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate
• PubChem CID: 123573639
• Molecular Formula: C44H41N7O5
• Molecular Weight: 747.86 g/mol
• Exact Mass: 747.32
• IUPAC Name: methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCOCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5Cc6cccc7c6N5C(=O)CCC7)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H41N7O5/c1-55-44(54)49-39(31-7-3-2-4-8-31)43(53)50-21-22-56-26-37(50)42-46-25-35(48-42)30-19-15-28(16-20-30)27-13-17-29(18-14-27)34-24-45-41(47-34)36-23-33-11-5-9-32-10-6-12-38(52)51(36)40(32)33/h2-5,7-9,11,13-20,24-25,36-37,39H,6,10,12,21-23,26H2,1H3,(H,45,47)(H,46,48)(H,49,54)
• InChIKey: SBHAJJUWPPMQIA-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.86
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate (CID 123573639) is methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCOCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5Cc6cccc7c6N5C(=O)CCC7)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate?

The InChIKey is SBHAJJUWPPMQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N7O5/c1-55-44(54)49-39(31-7-3-2-4-8-31)43(53)50-21-22-56-26-37(50)42-46-25-35(48-42)30-19-15-28(16-20-30)27-13-17-29(18-14-27)34-24-45-41(47-34)36-23-33-11-5-9-32-10-6-12-38(52)51(36)40(32)33/h2-5,7-9,11,13-20,24-25,36-37,39H,6,10,12,21-23,26H2,1H3,(H,45,47)(H,46,48)(H,49,54).

What are the key properties of methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate?

methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate has a molecular weight of 747.86 g/mol, XLogP of 7.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-oxo-2-[3-[5-[4-[4-[2-(12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 123573639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).