1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C54H64Cl6N8O8 — CID 170345321

About 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 170345321) has the molecular formula C54H64Cl6N8O8 and a molecular weight of 1165.87 g/mol. Its IUPAC name is 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 170345321
• Molecular Formula: C54H64Cl6N8O8
• Molecular Weight: 1165.87 g/mol
• Exact Mass: 1162.30
• IUPAC Name: 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cc3c(cc2Cl)CN(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN2Cc4cc(Cl)c(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3=O)C1
• InChI: InChI=1S/C54H64Cl6N8O8/c1-65-29-43(39-21-35(55)23-49(59)45(39)31-65)41-25-37-33(19-47(41)57)27-67(51(37)69)9-13-75-17-15-73-11-7-63-53(71)61-5-3-4-6-62-54(72)64-8-12-74-16-18-76-14-10-68-28-34-20-48(58)42(26-38(34)52(68)70)44-30-66(2)32-46-40(44)22-36(56)24-50(46)60/h19-26,43-44H,3-18,27-32H2,1-2H3,(H2,61,63,71)(H2,62,64,72)
• InChIKey: UMBZVWLBCRFRSH-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.87
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 170345321) is 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN1Cc2c(Cl)cc(Cl)cc2C(c2cc3c(cc2Cl)CN(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN2Cc4cc(Cl)c(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3=O)C1.

What is the InChIKey of 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is UMBZVWLBCRFRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64Cl6N8O8/c1-65-29-43(39-21-35(55)23-49(59)45(39)31-65)41-25-37-33(19-47(41)57)27-67(51(37)69)9-13-75-17-15-73-11-7-63-53(71)61-5-3-4-6-62-54(72)64-8-12-74-16-18-76-14-10-68-28-34-20-48(58)42(26-38(34)52(68)70)44-30-66(2)32-46-40(44)22-36(56)24-50(46)60/h19-26,43-44H,3-18,27-32H2,1-2H3,(H2,61,63,71)(H2,62,64,72).

What are the key properties of 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1165.87 g/mol, XLogP of 8.82, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[6-chloro-5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 170345321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).