4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide

C59H74Cl4N8O9 — CID 170346067

About 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide

4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide (PubChem CID 170346067) has the molecular formula C59H74Cl4N8O9 and a molecular weight of 1181.10 g/mol. Its IUPAC name is 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide.

Molecular Properties

• Compound Name: 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide
• PubChem CID: 170346067
• Molecular Formula: C59H74Cl4N8O9
• Molecular Weight: 1181.10 g/mol
• Exact Mass: 1178.43
• IUPAC Name: 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide
• SMILES: CCCC(CCC(=O)NCCOCCOCCN1Cc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2C1=O)(CCC(=O)NCCOCCOCCN1Cc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2C1=O)NC(N)=O
• InChI: InChI=1S/C59H74Cl4N8O9/c1-4-11-59(67-58(64)76,12-9-54(72)65-14-18-77-22-24-79-20-16-70-32-40-7-5-38(26-44(40)56(70)74)48-34-68(2)36-50-46(48)28-42(60)30-52(50)62)13-10-55(73)66-15-19-78-23-25-80-21-17-71-33-41-8-6-39(27-45(41)57(71)75)49-35-69(3)37-51-47(49)29-43(61)31-53(51)63/h5-8,26-31,48-49H,4,9-25,32-37H2,1-3H3,(H,65,72)(H,66,73)(H3,64,67,76)
• InChIKey: PYWBNOGQYZILCT-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 197.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.10
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide?

The IUPAC name of 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide (CID 170346067) is 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide.

What is the SMILES notation for 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide?

The canonical SMILES for 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide is CCCC(CCC(=O)NCCOCCOCCN1Cc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2C1=O)(CCC(=O)NCCOCCOCCN1Cc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2C1=O)NC(N)=O.

What is the InChIKey of 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide?

The InChIKey is PYWBNOGQYZILCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H74Cl4N8O9/c1-4-11-59(67-58(64)76,12-9-54(72)65-14-18-77-22-24-79-20-16-70-32-40-7-5-38(26-44(40)56(70)74)48-34-68(2)36-50-46(48)28-42(60)30-52(50)62)13-10-55(73)66-15-19-78-23-25-80-21-17-71-33-41-8-6-39(27-45(41)57(71)75)49-35-69(3)37-51-47(49)29-43(61)31-53(51)63/h5-8,26-31,48-49H,4,9-25,32-37H2,1-3H3,(H,65,72)(H,66,73)(H3,64,67,76).

What are the key properties of 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide?

4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide has a molecular weight of 1181.10 g/mol, XLogP of 8.13, 29 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-propylheptanediamide is sourced from PubChem (CID 170346067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).