N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide

C90H113Cl6N11O17 — CID 170353291

About N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide

N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide (PubChem CID 170353291) has the molecular formula C90H113Cl6N11O17 and a molecular weight of 1833.67 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide
• PubChem CID: 170353291
• Molecular Formula: C90H113Cl6N11O17
• Molecular Weight: 1833.67 g/mol
• Exact Mass: 1829.64
• IUPAC Name: N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)(CCC(=O)NCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)NC(=O)N(C)CC(O)C(O)C(O)CCO)C3)C1
• InChI: InChI=1S/C90H113Cl6N11O17/c1-101-49-71(68-40-62(91)43-77(94)74(68)52-101)56-5-8-59-46-105(86(115)65(59)37-56)21-28-122-34-31-119-25-18-97-82(111)11-15-90(100-89(118)104(4)55-81(110)85(114)80(109)14-24-108,16-12-83(112)98-19-26-120-32-35-123-29-22-106-47-60-9-6-57(38-66(60)87(106)116)72-50-102(2)53-75-69(72)41-63(92)44-78(75)95)17-13-84(113)99-20-27-121-33-36-124-30-23-107-48-61-10-7-58(39-67(61)88(107)117)73-51-103(3)54-76-70(73)42-64(93)45-79(76)96/h5-10,37-45,71-73,80-81,85,108-110,114H,11-36,46-55H2,1-4H3,(H,97,111)(H,98,112)(H,99,113)(H,100,118)
• InChIKey: KMAAXDWROGQCLM-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 326.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 46
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1833.67
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide?

The IUPAC name of N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide (CID 170353291) is N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide?

The canonical SMILES for N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)(CCC(=O)NCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)NC(=O)N(C)CC(O)C(O)C(O)CCO)C3)C1.

What is the InChIKey of N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide?

The InChIKey is KMAAXDWROGQCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H113Cl6N11O17/c1-101-49-71(68-40-62(91)43-77(94)74(68)52-101)56-5-8-59-46-105(86(115)65(59)37-56)21-28-122-34-31-119-25-18-97-82(111)11-15-90(100-89(118)104(4)55-81(110)85(114)80(109)14-24-108,16-12-83(112)98-19-26-120-32-35-123-29-22-106-47-60-9-6-57(38-66(60)87(106)116)72-50-102(2)53-75-69(72)41-63(92)44-78(75)95)17-13-84(113)99-20-27-121-33-36-124-30-23-107-48-61-10-7-58(39-67(61)88(107)117)73-51-103(3)54-76-70(73)42-64(93)45-79(76)96/h5-10,37-45,71-73,80-81,85,108-110,114H,11-36,46-55H2,1-4H3,(H,97,111)(H,98,112)(H,99,113)(H,100,118).

What are the key properties of N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide?

N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide has a molecular weight of 1833.67 g/mol, XLogP of 9.24, 46 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[methyl(2,3,4,6-tetrahydroxyhexyl)carbamoyl]amino]heptanediamide is sourced from PubChem (CID 170353291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).