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

C42H45N5O5 — CID 67692028

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

3-[(Z)-[(5Z)-5-benzylidene-4-[2-(dimethylamino)ethyl]-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide (PubChem CID 67692028) has the molecular formula C42H45N5O5 and a molecular weight of 699.85 g/mol. Its IUPAC name is 3-[(Z)-[(5Z)-5-benzylidene-4-[2-(dimethylamino)ethyl]-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(Z)-[(5Z)-5-benzylidene-4-[2-(dimethylamino)ethyl]-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
• PubChem CID: 67692028
• Molecular Formula: C42H45N5O5
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.34
• IUPAC Name: 3-[(Z)-[(5Z)-5-benzylidene-4-[2-(dimethylamino)ethyl]-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(/C=c4\[nH]c(=O)/c(=C/c5ccccc5)n(CCN(C)C)c4=O)c3)cc1)CC2
• InChI: InChI=1S/C42H45N5O5/c1-45(2)21-22-47-37(25-30-9-6-5-7-10-30)41(49)44-36(42(47)50)24-31-11-8-12-33(23-31)40(48)43-35-15-13-29(14-16-35)17-19-46-20-18-32-26-38(51-3)39(52-4)27-34(32)28-46/h5-16,23-27H,17-22,28H2,1-4H3,(H,43,48)(H,44,49)/b36-24-,37-25-
• InChIKey: UPXASELIVPAVIA-GPEZSHSTSA-N
• XLogP: 3.63
• TPSA: 108.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(Z)-[(5Z)-5-benzylidene-4-[2-(dimethylamino)ethyl]-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide (CID 67692028) is 3-[(Z)-[(5Z)-5-benzylidene-4-[2-(dimethylamino)ethyl]-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide.

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

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

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

The InChIKey is UPXASELIVPAVIA-GPEZSHSTSA-N. The full InChI is InChI=1S/C42H45N5O5/c1-45(2)21-22-47-37(25-30-9-6-5-7-10-30)41(49)44-36(42(47)50)24-31-11-8-12-33(23-31)40(48)43-35-15-13-29(14-16-35)17-19-46-20-18-32-26-38(51-3)39(52-4)27-34(32)28-46/h5-16,23-27H,17-22,28H2,1-4H3,(H,43,48)(H,44,49)/b36-24-,37-25-.

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

3-[(Z)-[(5Z)-5-benzylidene-4-[2-(dimethylamino)ethyl]-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide has a molecular weight of 699.85 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-[(5Z)-5-benzylidene-4-[2-(dimethylamino)ethyl]-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide is sourced from PubChem (CID 67692028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).