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

C52H64Cl6N8O10S2 — CID 170346514

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

1-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 170346514) has the molecular formula C52H64Cl6N8O10S2 and a molecular weight of 1237.98 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 170346514
• Molecular Formula: C52H64Cl6N8O10S2
• Molecular Weight: 1237.98 g/mol
• Exact Mass: 1234.23
• IUPAC Name: 1-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cc(Cl)c3c(c2)S(=O)(=O)N(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN2Cc4c(Cl)cc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4S2(=O)=O)C3)C1
• InChI: InChI=1S/C52H64Cl6N8O10S2/c1-63-27-39(37-23-35(53)25-47(57)41(37)29-63)33-19-45(55)43-31-65(77(69,70)49(43)21-33)9-13-75-17-15-73-11-7-61-51(67)59-5-3-4-6-60-52(68)62-8-12-74-16-18-76-14-10-66-32-44-46(56)20-34(22-50(44)78(66,71)72)40-28-64(2)30-42-38(40)24-36(54)26-48(42)58/h19-26,39-40H,3-18,27-32H2,1-2H3,(H2,59,61,67)(H2,60,62,68)
• InChIKey: DKBMEZUTKFQEPM-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.98
LogP ≤ 5	7.92
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-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 170346514) is 1-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

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

The canonical SMILES for 1-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is CN1Cc2c(Cl)cc(Cl)cc2C(c2cc(Cl)c3c(c2)S(=O)(=O)N(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN2Cc4c(Cl)cc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4S2(=O)=O)C3)C1.

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

The InChIKey is DKBMEZUTKFQEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64Cl6N8O10S2/c1-63-27-39(37-23-35(53)25-47(57)41(37)29-63)33-19-45(55)43-31-65(77(69,70)49(43)21-33)9-13-75-17-15-73-11-7-61-51(67)59-5-3-4-6-60-52(68)62-8-12-74-16-18-76-14-10-66-32-44-46(56)20-34(22-50(44)78(66,71)72)40-28-64(2)30-42-38(40)24-36(54)26-48(42)58/h19-26,39-40H,3-18,27-32H2,1-2H3,(H2,59,61,67)(H2,60,62,68).

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

1-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1237.98 g/mol, XLogP of 7.92, 25 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-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[4-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 170346514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).