4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide

C43H52N4O8 — CID 157370816

About 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide

4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 157370816) has the molecular formula C43H52N4O8 and a molecular weight of 752.91 g/mol. Its IUPAC name is 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 157370816
• Molecular Formula: C43H52N4O8
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.38
• IUPAC Name: 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide
• SMILES: COc1cc(CCNc2ccc3c4c(cccc24)C(=O)N(Cc2ccc(C(=O)NCC(C)C)cc2)C3=O)ccc1N1CCOCCOCCOCCOCC1
• InChI: InChI=1S/C43H52N4O8/c1-30(2)28-45-41(48)33-10-7-32(8-11-33)29-47-42(49)35-6-4-5-34-37(13-12-36(40(34)35)43(47)50)44-16-15-31-9-14-38(39(27-31)51-3)46-17-19-52-21-23-54-25-26-55-24-22-53-20-18-46/h4-14,27,30,44H,15-26,28-29H2,1-3H3,(H,45,48)
• InChIKey: BJSVXWUMSYOJND-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide (CID 157370816) is 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide is COc1cc(CCNc2ccc3c4c(cccc24)C(=O)N(Cc2ccc(C(=O)NCC(C)C)cc2)C3=O)ccc1N1CCOCCOCCOCCOCC1.

What is the InChIKey of 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide?

The InChIKey is BJSVXWUMSYOJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O8/c1-30(2)28-45-41(48)33-10-7-32(8-11-33)29-47-42(49)35-6-4-5-34-37(13-12-36(40(34)35)43(47)50)44-16-15-31-9-14-38(39(27-31)51-3)46-17-19-52-21-23-54-25-26-55-24-22-53-20-18-46/h4-14,27,30,44H,15-26,28-29H2,1-3H3,(H,45,48).

What are the key properties of 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide?

4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 752.91 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 157370816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).