1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C56H70Cl4N8O8 — CID 170343654

IUPAC1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN2CCc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)CC3)C1
InChIInChI=1S/C56H70Cl4N8O8/c1-65-33-47(45-29-41(57)31-51(59)49(45)35-65)39-7-5-37-9-15-67(53(69)43(37)27-39)17-21-75-25-23-73-19-13-63-55(71)61-11-3-4-12-62-56(72)64-14-20-74-24-26-76-22-18-68-16-10-38-6-8-40(28-44(38)54(68)70)48-34-66(2)36-50-46(48)30-42(58)32-52(50)60/h5-8,27-32,47-48H,3-4,9-26,33-36H2,1-2H3,(H2,61,63,71)(H2,62,64,72)
InChIKeyBKDUWAMOVFUQFS-UHFFFAOYSA-N
MW1125.04 g/mol
LogP7.60
Rot. Bonds25

About 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 170343654) has the molecular formula C56H70Cl4N8O8 and a molecular weight of 1125.04 g/mol. Its IUPAC name is 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

Compound Name1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
PubChem CID170343654
Molecular FormulaC56H70Cl4N8O8
Molecular Weight1125.04 g/mol
Exact Mass1122.41
IUPAC Name1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN2CCc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)CC3)C1
InChIInChI=1S/C56H70Cl4N8O8/c1-65-33-47(45-29-41(57)31-51(59)49(45)35-65)39-7-5-37-9-15-67(53(69)43(37)27-39)17-21-75-25-23-73-19-13-63-55(71)61-11-3-4-12-62-56(72)64-14-20-74-24-26-76-22-18-68-16-10-38-6-8-40(28-44(38)54(68)70)48-34-66(2)36-50-46(48)30-42(58)32-52(50)60/h5-8,27-32,47-48H,3-4,9-26,33-36H2,1-2H3,(H2,61,63,71)(H2,62,64,72)
InChIKeyBKDUWAMOVFUQFS-UHFFFAOYSA-N
XLogP7.60
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.04
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
The IUPAC name of 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 170343654) is 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.
What is the SMILES notation for 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
The canonical SMILES for 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN2CCc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)CC3)C1.
What is the InChIKey of 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
The InChIKey is BKDUWAMOVFUQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70Cl4N8O8/c1-65-33-47(45-29-41(57)31-51(59)49(45)35-65)39-7-5-37-9-15-67(53(69)43(37)27-39)17-21-75-25-23-73-19-13-63-55(71)61-11-3-4-12-62-56(72)64-14-20-74-24-26-76-22-18-68-16-10-38-6-8-40(28-44(38)54(68)70)48-34-66(2)36-50-46(48)30-42(58)32-52(50)60/h5-8,27-32,47-48H,3-4,9-26,33-36H2,1-2H3,(H2,61,63,71)(H2,62,64,72).
What are the key properties of 1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
1-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1125.04 g/mol, XLogP of 7.60, 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-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 170343654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).