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]oxamide

C50H56Cl4N6O8 — CID 170343888

IUPACN,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]oxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCNC(=O)C(=O)NCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3)C1
InChIInChI=1S/C50H56Cl4N6O8/c1-57-27-41(39-21-35(51)23-45(53)43(39)29-57)31-3-5-33-25-59(49(63)37(33)19-31)9-13-67-17-15-65-11-7-55-47(61)48(62)56-8-12-66-16-18-68-14-10-60-26-34-6-4-32(20-38(34)50(60)64)42-28-58(2)30-44-40(42)22-36(52)24-46(44)54/h3-6,19-24,41-42H,7-18,25-30H2,1-2H3,(H,55,61)(H,56,62)
InChIKeyUWAQPTXIGSNVDK-UHFFFAOYSA-N
MW1010.84 g/mol
LogP6.37
Rot. Bonds20

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]oxamide

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]oxamide (PubChem CID 170343888) has the molecular formula C50H56Cl4N6O8 and a molecular weight of 1010.84 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]oxamide.

Molecular Properties

Compound NameN,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]oxamide
PubChem CID170343888
Molecular FormulaC50H56Cl4N6O8
Molecular Weight1010.84 g/mol
Exact Mass1008.29
IUPAC NameN,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]oxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCNC(=O)C(=O)NCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3)C1
InChIInChI=1S/C50H56Cl4N6O8/c1-57-27-41(39-21-35(51)23-45(53)43(39)29-57)31-3-5-33-25-59(49(63)37(33)19-31)9-13-67-17-15-65-11-7-55-47(61)48(62)56-8-12-66-16-18-68-14-10-60-26-34-6-4-32(20-38(34)50(60)64)42-28-58(2)30-44-40(42)22-36(52)24-46(44)54/h3-6,19-24,41-42H,7-18,25-30H2,1-2H3,(H,55,61)(H,56,62)
InChIKeyUWAQPTXIGSNVDK-UHFFFAOYSA-N
XLogP6.37
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.84
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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]oxamide?
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]oxamide (CID 170343888) 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]oxamide.
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]oxamide?
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]oxamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCNC(=O)C(=O)NCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)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]oxamide?
The InChIKey is UWAQPTXIGSNVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56Cl4N6O8/c1-57-27-41(39-21-35(51)23-45(53)43(39)29-57)31-3-5-33-25-59(49(63)37(33)19-31)9-13-67-17-15-65-11-7-55-47(61)48(62)56-8-12-66-16-18-68-14-10-60-26-34-6-4-32(20-38(34)50(60)64)42-28-58(2)30-44-40(42)22-36(52)24-46(44)54/h3-6,19-24,41-42H,7-18,25-30H2,1-2H3,(H,55,61)(H,56,62).
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]oxamide?
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]oxamide has a molecular weight of 1010.84 g/mol, XLogP of 6.37, 20 rotatable bonds, 2 hydrogen bond donors, and 10 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]oxamide is sourced from PubChem (CID 170343888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).