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

C58H74Cl4N8O10 — CID 170343773

IUPAC1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3)C1
InChIInChI=1S/C58H74Cl4N8O10/c1-67-35-49(47-29-43(59)31-53(61)51(47)37-67)39-5-7-41-33-69(55(71)45(41)27-39)13-17-77-21-25-79-23-19-75-15-11-65-57(73)63-9-3-4-10-64-58(74)66-12-16-76-20-24-80-26-22-78-18-14-70-34-42-8-6-40(28-46(42)56(70)72)50-36-68(2)38-52-48(50)30-44(60)32-54(52)62/h5-8,27-32,49-50H,3-4,9-26,33-38H2,1-2H3,(H2,63,65,73)(H2,64,66,74)
InChIKeyVRJAKAHWFJWKGK-UHFFFAOYSA-N
MW1185.09 g/mol
LogP7.54
Rot. Bonds31

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

1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 170343773) has the molecular formula C58H74Cl4N8O10 and a molecular weight of 1185.09 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
PubChem CID170343773
Molecular FormulaC58H74Cl4N8O10
Molecular Weight1185.09 g/mol
Exact Mass1182.43
IUPAC Name1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3)C1
InChIInChI=1S/C58H74Cl4N8O10/c1-67-35-49(47-29-43(59)31-53(61)51(47)37-67)39-5-7-41-33-69(55(71)45(41)27-39)13-17-77-21-25-79-23-19-75-15-11-65-57(73)63-9-3-4-10-64-58(74)66-12-16-76-20-24-80-26-22-78-18-14-70-34-42-8-6-40(28-46(42)56(70)72)50-36-68(2)38-52-48(50)30-44(60)32-54(52)62/h5-8,27-32,49-50H,3-4,9-26,33-38H2,1-2H3,(H2,63,65,73)(H2,64,66,74)
InChIKeyVRJAKAHWFJWKGK-UHFFFAOYSA-N
XLogP7.54
TPSA184.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.09
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
The IUPAC name of 1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 170343773) is 1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.
What is the SMILES notation for 1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
The canonical SMILES for 1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3)C1.
What is the InChIKey of 1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
The InChIKey is VRJAKAHWFJWKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74Cl4N8O10/c1-67-35-49(47-29-43(59)31-53(61)51(47)37-67)39-5-7-41-33-69(55(71)45(41)27-39)13-17-77-21-25-79-23-19-75-15-11-65-57(73)63-9-3-4-10-64-58(74)66-12-16-76-20-24-80-26-22-78-18-14-70-34-42-8-6-40(28-46(42)56(70)72)50-36-68(2)38-52-48(50)30-44(60)32-54(52)62/h5-8,27-32,49-50H,3-4,9-26,33-38H2,1-2H3,(H2,63,65,73)(H2,64,66,74).
What are the key properties of 1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?
1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1185.09 g/mol, XLogP of 7.54, 31 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 170343773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).