2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid

C40H38N4O7 — CID 15411140

About 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid

2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid (PubChem CID 15411140) has the molecular formula C40H38N4O7 and a molecular weight of 686.77 g/mol. Its IUPAC name is 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid
• PubChem CID: 15411140
• Molecular Formula: C40H38N4O7
• Molecular Weight: 686.77 g/mol
• Exact Mass: 686.27
• IUPAC Name: 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(/C=c4\[nH]c(=O)/c(=C/c5ccccc5)n(CC(=O)O)c4=O)c3)cc1)CC2
• InChI: InChI=1S/C40H38N4O7/c1-50-35-22-29-16-18-43(24-31(29)23-36(35)51-2)17-15-26-11-13-32(14-12-26)41-38(47)30-10-6-9-28(19-30)20-33-40(49)44(25-37(45)46)34(39(48)42-33)21-27-7-4-3-5-8-27/h3-14,19-23H,15-18,24-25H2,1-2H3,(H,41,47)(H,42,48)(H,45,46)/b33-20-,34-21-
• InChIKey: GAEOJCDYFMABJF-LPIHMFRFSA-N
• XLogP: 3.15
• TPSA: 142.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid?

The IUPAC name of 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid (CID 15411140) is 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(/C=c4\[nH]c(=O)/c(=C/c5ccccc5)n(CC(=O)O)c4=O)c3)cc1)CC2.

What is the InChIKey of 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid?

The InChIKey is GAEOJCDYFMABJF-LPIHMFRFSA-N. The full InChI is InChI=1S/C40H38N4O7/c1-50-35-22-29-16-18-43(24-31(29)23-36(35)51-2)17-15-26-11-13-32(14-12-26)41-38(47)30-10-6-9-28(19-30)20-33-40(49)44(25-37(45)46)34(39(48)42-33)21-27-7-4-3-5-8-27/h3-14,19-23H,15-18,24-25H2,1-2H3,(H,41,47)(H,42,48)(H,45,46)/b33-20-,34-21-.

What are the key properties of 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid?

2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid has a molecular weight of 686.77 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5Z)-2-benzylidene-5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-3,6-dioxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 15411140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).