1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

C58H70Cl4N8O8 — CID 170343915

About 1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 170343915) has the molecular formula C58H70Cl4N8O8 and a molecular weight of 1149.06 g/mol. Its IUPAC name is 1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 170343915
• Molecular Formula: C58H70Cl4N8O8
• Molecular Weight: 1149.06 g/mol
• Exact Mass: 1146.41
• IUPAC Name: 1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: O=C(NCCCCNC(=O)NCCOCCOCCN1Cc2ccc([C@@H]3CN4CCCC4c4c(Cl)cc(Cl)cc43)cc2C1=O)NCCOCCOCCN1Cc2ccc([C@@H]3CN4CCCC4c4c(Cl)cc(Cl)cc43)cc2C1=O
• InChI: InChI=1S/C58H70Cl4N8O8/c59-41-29-45-47(35-67-15-3-5-51(67)53(45)49(61)31-41)37-7-9-39-33-69(55(71)43(39)27-37)17-21-77-25-23-75-19-13-65-57(73)63-11-1-2-12-64-58(74)66-14-20-76-24-26-78-22-18-70-34-40-10-8-38(28-44(40)56(70)72)48-36-68-16-4-6-52(68)54-46(48)30-42(60)32-50(54)62/h7-10,27-32,47-48,51-52H,1-6,11-26,33-36H2,(H2,63,65,73)(H2,64,66,74)/t47-,48-,51?,52?/m0/s1
• InChIKey: GLUDPAAMXSNUDQ-UDSIQXJNSA-N
• XLogP: 8.92
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.06
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 170343915) is 1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is O=C(NCCCCNC(=O)NCCOCCOCCN1Cc2ccc([C@@H]3CN4CCCC4c4c(Cl)cc(Cl)cc43)cc2C1=O)NCCOCCOCCN1Cc2ccc([C@@H]3CN4CCCC4c4c(Cl)cc(Cl)cc43)cc2C1=O.

What is the InChIKey of 1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is GLUDPAAMXSNUDQ-UDSIQXJNSA-N. The full InChI is InChI=1S/C58H70Cl4N8O8/c59-41-29-45-47(35-67-15-3-5-51(67)53(45)49(61)31-41)37-7-9-39-33-69(55(71)43(39)27-37)17-21-77-25-23-75-19-13-65-57(73)63-11-1-2-12-64-58(74)66-14-20-76-24-26-78-22-18-70-34-40-10-8-38(28-44(40)56(70)72)48-36-68-16-4-6-52(68)54-46(48)30-42(60)32-50(54)62/h7-10,27-32,47-48,51-52H,1-6,11-26,33-36H2,(H2,63,65,73)(H2,64,66,74)/t47-,48-,51?,52?/m0/s1.

What are the key properties of 1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1149.06 g/mol, XLogP of 8.92, 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-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(6S)-8,10-dichloro-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 170343915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).