N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide

C42H40N4O5S — CID 67762929

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide (PubChem CID 67762929) has the molecular formula C42H40N4O5S and a molecular weight of 712.87 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide
• PubChem CID: 67762929
• Molecular Formula: C42H40N4O5S
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.27
• IUPAC Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(C=c4[nH]c(=O)c(=Cc5sc6ccccc6c5C)n(C)c4=O)c3)cc1)CC2
• InChI: InChI=1S/C42H40N4O5S/c1-26-33-10-5-6-11-38(33)52-39(26)24-35-41(48)44-34(42(49)45(35)2)21-28-8-7-9-30(20-28)40(47)43-32-14-12-27(13-15-32)16-18-46-19-17-29-22-36(50-3)37(51-4)23-31(29)25-46/h5-15,20-24H,16-19,25H2,1-4H3,(H,43,47)(H,44,48)
• InChIKey: NHHRULFBECWJSL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide (CID 67762929) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(C=c4[nH]c(=O)c(=Cc5sc6ccccc6c5C)n(C)c4=O)c3)cc1)CC2.

What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide?

The InChIKey is NHHRULFBECWJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O5S/c1-26-33-10-5-6-11-38(33)52-39(26)24-35-41(48)44-34(42(49)45(35)2)21-28-8-7-9-30(20-28)40(47)43-32-14-12-27(13-15-32)16-18-46-19-17-29-22-36(50-3)37(51-4)23-31(29)25-46/h5-15,20-24H,16-19,25H2,1-4H3,(H,43,47)(H,44,48).

What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide?

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide has a molecular weight of 712.87 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-methyl-5-[(3-methyl-1-benzothiophen-2-yl)methylidene]-3,6-dioxopiperazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 67762929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).