1-[2-[2-[2-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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

C52H64Cl6N8O8S2 — CID 170345379

About 1-[2-[2-[2-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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 170345379) has the molecular formula C52H64Cl6N8O8S2 and a molecular weight of 1205.98 g/mol. Its IUPAC name is 1-[2-[2-[2-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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: 170345379
• Molecular Formula: C52H64Cl6N8O8S2
• Molecular Weight: 1205.98 g/mol
• Exact Mass: 1202.24
• IUPAC Name: 1-[2-[2-[2-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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(c2ccc3c(c2Cl)SN(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c(Cl)c4S2(=O)=O)C3)C1
• InChI: InChI=1S/C52H64Cl6N8O8S2/c1-63-29-41(39-23-35(53)25-45(55)43(39)31-63)37-7-5-33-27-65(75-49(33)47(37)57)13-17-73-21-19-71-15-11-61-51(67)59-9-3-4-10-60-52(68)62-12-16-72-20-22-74-18-14-66-28-34-6-8-38(48(58)50(34)76(66,69)70)42-30-64(2)32-44-40(42)24-36(54)26-46(44)56/h5-8,23-26,41-42H,3-4,9-22,27-32H2,1-2H3,(H2,59,61,67)(H2,60,62,68)
• InChIKey: GCCOYBNKOJIJSL-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.98
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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 170345379) is 1-[2-[2-[2-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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(c2ccc3c(c2Cl)SN(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c(Cl)c4S2(=O)=O)C3)C1.

What is the InChIKey of 1-[2-[2-[2-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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 GCCOYBNKOJIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64Cl6N8O8S2/c1-63-29-41(39-23-35(53)25-45(55)43(39)31-63)37-7-5-33-27-65(75-49(33)47(37)57)13-17-73-21-19-71-15-11-61-51(67)59-9-3-4-10-60-52(68)62-12-16-72-20-22-74-18-14-66-28-34-6-8-38(48(58)50(34)76(66,69)70)42-30-64(2)32-44-40(42)24-36(54)26-46(44)56/h5-8,23-26,41-42H,3-4,9-22,27-32H2,1-2H3,(H2,59,61,67)(H2,60,62,68).

What are the key properties of 1-[2-[2-[2-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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 1205.98 g/mol, XLogP of 9.23, 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-[7-chloro-6-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3H-1,2-benzothiazol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[7-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 170345379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).