1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea

C57H73Cl4F2N7O8S2 — CID 158553493

About 1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea

1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea (PubChem CID 158553493) has the molecular formula C57H73Cl4F2N7O8S2 and a molecular weight of 1228.19 g/mol. Its IUPAC name is 1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea
• PubChem CID: 158553493
• Molecular Formula: C57H73Cl4F2N7O8S2
• Molecular Weight: 1228.19 g/mol
• Exact Mass: 1225.37
• IUPAC Name: 1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cc(S(=O)(=O)C[C@@H]3CCN(CCOCCCC(=O)CCCCCNC(=O)NCCOCCN4CC[C@@H](NS(=O)(=O)c5ccc(F)c(C6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)C4)C3)ccc2F)C1
• InChI: InChI=1S/C57H73Cl4F2N7O8S2/c1-67-33-49(45-25-39(58)27-53(60)51(45)35-67)47-29-43(9-11-55(47)62)79(73,74)37-38-13-17-69(31-38)19-23-77-21-6-8-42(71)7-4-3-5-15-64-57(72)65-16-22-78-24-20-70-18-14-41(32-70)66-80(75,76)44-10-12-56(63)48(30-44)50-34-68(2)36-52-46(50)26-40(59)28-54(52)61/h9-12,25-30,38,41,49-50,66H,3-8,13-24,31-37H2,1-2H3,(H2,64,65,72)/t38-,41-,49?,50?/m1/s1
• InChIKey: HPZQYUPLOANEKB-POQQPEIWSA-N
• XLogP: 9.12
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.19
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	3
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-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea?

The IUPAC name of 1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea (CID 158553493) is 1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea.

What is the SMILES notation for 1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea?

The canonical SMILES for 1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea is CN1Cc2c(Cl)cc(Cl)cc2C(c2cc(S(=O)(=O)C[C@@H]3CCN(CCOCCCC(=O)CCCCCNC(=O)NCCOCCN4CC[C@@H](NS(=O)(=O)c5ccc(F)c(C6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)C4)C3)ccc2F)C1.

What is the InChIKey of 1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea?

The InChIKey is HPZQYUPLOANEKB-POQQPEIWSA-N. The full InChI is InChI=1S/C57H73Cl4F2N7O8S2/c1-67-33-49(45-25-39(58)27-53(60)51(45)35-67)47-29-43(9-11-55(47)62)79(73,74)37-38-13-17-69(31-38)19-23-77-21-6-8-42(71)7-4-3-5-15-64-57(72)65-16-22-78-24-20-70-18-14-41(32-70)66-80(75,76)44-10-12-56(63)48(30-44)50-34-68(2)36-52-46(50)26-40(59)28-54(52)61/h9-12,25-30,38,41,49-50,66H,3-8,13-24,31-37H2,1-2H3,(H2,64,65,72)/t38-,41-,49?,50?/m1/s1.

What are the key properties of 1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea?

1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea has a molecular weight of 1228.19 g/mol, XLogP of 9.12, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[9-[2-[(3R)-3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-4-fluorophenyl]sulfonylmethyl]pyrrolidin-1-yl]ethoxy]-6-oxononyl]urea is sourced from PubChem (CID 158553493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).