4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide

C38H40N4O5S — CID 175141425

About 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide

4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide (PubChem CID 175141425) has the molecular formula C38H40N4O5S and a molecular weight of 664.83 g/mol. Its IUPAC name is 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide
• PubChem CID: 175141425
• Molecular Formula: C38H40N4O5S
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.27
• IUPAC Name: 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide
• SMILES: COc1cc(-c2cnc3c(c2)c(-c2ccc(C(=O)N(C)CC4CCOC4)cc2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2
• InChI: InChI=1S/C38H40N4O5S/c1-25-5-11-32(12-6-25)48(44,45)42-23-34(27-7-9-28(10-8-27)38(43)41(3)21-26-14-16-47-24-26)33-18-31(20-39-37(33)42)30-17-29-13-15-40(2)22-35(29)36(19-30)46-4/h5-12,17-20,23,26H,13-16,21-22,24H2,1-4H3
• InChIKey: GBRUZNJITLMCJV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 93.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide?

The IUPAC name of 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide (CID 175141425) is 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide?

The canonical SMILES for 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide is COc1cc(-c2cnc3c(c2)c(-c2ccc(C(=O)N(C)CC4CCOC4)cc2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2.

What is the InChIKey of 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide?

The InChIKey is GBRUZNJITLMCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O5S/c1-25-5-11-32(12-6-25)48(44,45)42-23-34(27-7-9-28(10-8-27)38(43)41(3)21-26-14-16-47-24-26)33-18-31(20-39-37(33)42)30-17-29-13-15-40(2)22-35(29)36(19-30)46-4/h5-12,17-20,23,26H,13-16,21-22,24H2,1-4H3.

What are the key properties of 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide?

4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide has a molecular weight of 664.83 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide is sourced from PubChem (CID 175141425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).