2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C39H41N5O3 — CID 57414960

About 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 57414960) has the molecular formula C39H41N5O3 and a molecular weight of 629.80 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• PubChem CID: 57414960
• Molecular Formula: C39H41N5O3
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.33
• IUPAC Name: 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
• SMILES: [2H]C([2H])(c1ccc(-c2ccccc2C(=O)OCCN2CCOCC2)cc1)n1c(CCC)nc2c(C)cc(-c3nc4ccccc4n3C)cc21
• InChI: InChI=1S/C39H41N5O3/c1-4-9-36-41-37-27(2)24-30(38-40-33-12-7-8-13-34(33)42(38)3)25-35(37)44(36)26-28-14-16-29(17-15-28)31-10-5-6-11-32(31)39(45)47-23-20-43-18-21-46-22-19-43/h5-8,10-17,24-25H,4,9,18-23,26H2,1-3H3/i26D2
• InChIKey: ZNJBUIOYKNRANT-JOCNJJTCSA-N
• XLogP: 7.06
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The IUPAC name of 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 57414960) is 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

What is the SMILES notation for 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The canonical SMILES for 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is [2H]C([2H])(c1ccc(-c2ccccc2C(=O)OCCN2CCOCC2)cc1)n1c(CCC)nc2c(C)cc(-c3nc4ccccc4n3C)cc21.

What is the InChIKey of 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

The InChIKey is ZNJBUIOYKNRANT-JOCNJJTCSA-N. The full InChI is InChI=1S/C39H41N5O3/c1-4-9-36-41-37-27(2)24-30(38-40-33-12-7-8-13-34(33)42(38)3)25-35(37)44(36)26-28-14-16-29(17-15-28)31-10-5-6-11-32(31)39(45)47-23-20-43-18-21-46-22-19-43/h5-8,10-17,24-25H,4,9,18-23,26H2,1-3H3/i26D2.

What are the key properties of 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?

2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 629.80 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 2-[4-[dideuterio-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 57414960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).