1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride

C56H69Cl5N10O6 — CID 129158086

About 1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride

1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride (PubChem CID 129158086) has the molecular formula C56H69Cl5N10O6 and a molecular weight of 1155.50 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride
• PubChem CID: 129158086
• Molecular Formula: C56H69Cl5N10O6
• Molecular Weight: 1155.50 g/mol
• Exact Mass: 1152.38
• IUPAC Name: 1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCn4cnc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)c4)cn3)c2)C1.Cl
• InChI: InChI=1S/C56H68Cl4N10O6.ClH/c1-67-31-47(45-27-43(57)29-51(59)49(45)33-67)39-7-5-9-41(25-39)53-35-69(37-65-53)15-19-75-23-21-73-17-13-63-55(71)61-11-3-4-12-62-56(72)64-14-18-74-22-24-76-20-16-70-36-54(66-38-70)42-10-6-8-40(26-42)48-32-68(2)34-50-46(48)28-44(58)30-52(50)60;/h5-10,25-30,35-38,47-48H,3-4,11-24,31-34H2,1-2H3,(H2,61,63,71)(H2,62,64,72);1H/t47-,48-;/m0./s1
• InChIKey: SAOJOEYAWGWWNP-WABHUABQSA-N
• XLogP: 9.75
• TPSA: 161.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.50
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride?

The IUPAC name of 1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride (CID 129158086) is 1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride.

What is the SMILES notation for 1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride?

The canonical SMILES for 1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCn4cnc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)c4)cn3)c2)C1.Cl.

What is the InChIKey of 1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride?

The InChIKey is SAOJOEYAWGWWNP-WABHUABQSA-N. The full InChI is InChI=1S/C56H68Cl4N10O6.ClH/c1-67-31-47(45-27-43(57)29-51(59)49(45)33-67)39-7-5-9-41(25-39)53-35-69(37-65-53)15-19-75-23-21-73-17-13-63-55(71)61-11-3-4-12-62-56(72)64-14-18-74-22-24-76-20-16-70-36-54(66-38-70)42-10-6-8-40(26-42)48-32-68(2)34-50-46(48)28-44(58)30-52(50)60;/h5-10,25-30,35-38,47-48H,3-4,11-24,31-34H2,1-2H3,(H2,61,63,71)(H2,62,64,72);1H/t47-,48-;/m0./s1.

What are the key properties of 1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride?

1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride has a molecular weight of 1155.50 g/mol, XLogP of 9.75, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]imidazol-1-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea;hydrochloride is sourced from PubChem (CID 129158086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).