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

C58H70Cl4N8O8 — CID 170343900

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

1-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 170343900) has the molecular formula C58H70Cl4N8O8 and a molecular weight of 1149.06 g/mol. Its IUPAC name is 1-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 170343900
• Molecular Formula: C58H70Cl4N8O8
• Molecular Weight: 1149.06 g/mol
• Exact Mass: 1146.41
• IUPAC Name: 1-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: O=C(NCCCCNC(=O)NCCOCCOCCN1Cc2ccc([C@H]3c4cc(Cl)cc(Cl)c4CN4CCCC34)cc2C1=O)NCCOCCOCCN1Cc2ccc([C@H]3c4cc(Cl)cc(Cl)c4CN4CCCC34)cc2C1=O
• InChI: InChI=1S/C58H70Cl4N8O8/c59-41-29-45-47(49(61)31-41)35-67-15-3-5-51(67)53(45)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)54-46-30-42(60)32-50(62)48(46)36-68-16-4-6-52(54)68/h7-10,27-32,51-54H,1-6,11-26,33-36H2,(H2,63,65,73)(H2,64,66,74)/t51?,52?,53-,54-/m0/s1
• InChIKey: IINXAOSXRIBCIH-HUSFHONJSA-N
• XLogP: 8.58
• 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	8.58
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-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea (CID 170343900) is 1-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea.

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

The canonical SMILES for 1-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is O=C(NCCCCNC(=O)NCCOCCOCCN1Cc2ccc([C@H]3c4cc(Cl)cc(Cl)c4CN4CCCC34)cc2C1=O)NCCOCCOCCN1Cc2ccc([C@H]3c4cc(Cl)cc(Cl)c4CN4CCCC34)cc2C1=O.

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

The InChIKey is IINXAOSXRIBCIH-HUSFHONJSA-N. The full InChI is InChI=1S/C58H70Cl4N8O8/c59-41-29-45-47(49(61)31-41)35-67-15-3-5-51(67)53(45)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)54-46-30-42(60)32-50(62)48(46)36-68-16-4-6-52(54)68/h7-10,27-32,51-54H,1-6,11-26,33-36H2,(H2,63,65,73)(H2,64,66,74)/t51?,52?,53-,54-/m0/s1.

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

1-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1149.06 g/mol, XLogP of 8.58, 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-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[5-[(10S)-6,8-dichloro-1,2,3,5,10,10a-hexahydropyrrolo[1,2-b]isoquinolin-10-yl]-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 170343900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).