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

C38H44N4O5 — CID 67762834

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

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide (PubChem CID 67762834) has the molecular formula C38H44N4O5 and a molecular weight of 636.79 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-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-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide
• PubChem CID: 67762834
• Molecular Formula: C38H44N4O5
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.33
• IUPAC Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(/C=c4\[nH]c(=O)/c(=C/CC(C)(C)C)n(C)c4=O)c3)cc1)CC2
• InChI: InChI=1S/C38H44N4O5/c1-38(2,3)17-14-32-36(44)40-31(37(45)41(32)4)21-26-8-7-9-28(20-26)35(43)39-30-12-10-25(11-13-30)15-18-42-19-16-27-22-33(46-5)34(47-6)23-29(27)24-42/h7-14,20-23H,15-19,24H2,1-6H3,(H,39,43)(H,40,44)/b31-21-,32-14-
• InChIKey: LWCNHERLJGRQMD-XREVHHEISA-N
• XLogP: 3.99
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-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-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide (CID 67762834) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-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-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-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-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(/C=c4\[nH]c(=O)/c(=C/CC(C)(C)C)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-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide?

The InChIKey is LWCNHERLJGRQMD-XREVHHEISA-N. The full InChI is InChI=1S/C38H44N4O5/c1-38(2,3)17-14-32-36(44)40-31(37(45)41(32)4)21-26-8-7-9-28(20-26)35(43)39-30-12-10-25(11-13-30)15-18-42-19-16-27-22-33(46-5)34(47-6)23-29(27)24-42/h7-14,20-23H,15-19,24H2,1-6H3,(H,39,43)(H,40,44)/b31-21-,32-14-.

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

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide has a molecular weight of 636.79 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(Z)-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 67762834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).