3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C49H49N11O6 — CID 171637051

IUPAC3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCN(CCC(=O)N4CCC(COc5cnc(-c6cccc(Cn7nc(-c8cccc(C#N)c8)ccc7=O)c6)nc5)CC4)CC3)ccc12
InChIInChI=1S/C49H49N11O6/c1-32-40-9-8-38(26-41(40)49(65)60(54-32)43-11-12-44(61)53-48(43)64)57-22-20-56(21-23-57)17-16-45(62)58-18-14-33(15-19-58)31-66-39-28-51-47(52-29-39)37-7-3-5-35(25-37)30-59-46(63)13-10-42(55-59)36-6-2-4-34(24-36)27-50/h2-10,13,24-26,28-29,33,43H,11-12,14-23,30-31H2,1H3,(H,53,61,64)
InChIKeyOUMCWDHBMPYCPG-UHFFFAOYSA-N
MW888.00 g/mol
LogP4.11
Rot. Bonds12

About 3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637051) has the molecular formula C49H49N11O6 and a molecular weight of 888.00 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID171637051
Molecular FormulaC49H49N11O6
Molecular Weight888.00 g/mol
Exact Mass887.39
IUPAC Name3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCN(CCC(=O)N4CCC(COc5cnc(-c6cccc(Cn7nc(-c8cccc(C#N)c8)ccc7=O)c6)nc5)CC4)CC3)ccc12
InChIInChI=1S/C49H49N11O6/c1-32-40-9-8-38(26-41(40)49(65)60(54-32)43-11-12-44(61)53-48(43)64)57-22-20-56(21-23-57)17-16-45(62)58-18-14-33(15-19-58)31-66-39-28-51-47(52-29-39)37-7-3-5-35(25-37)30-59-46(63)13-10-42(55-59)36-6-2-4-34(24-36)27-50/h2-10,13,24-26,28-29,33,43H,11-12,14-23,30-31H2,1H3,(H,53,61,64)
InChIKeyOUMCWDHBMPYCPG-UHFFFAOYSA-N
XLogP4.11
TPSA201.54 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.00
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637051) is 3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is Cc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCN(CCC(=O)N4CCC(COc5cnc(-c6cccc(Cn7nc(-c8cccc(C#N)c8)ccc7=O)c6)nc5)CC4)CC3)ccc12.
What is the InChIKey of 3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is OUMCWDHBMPYCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49N11O6/c1-32-40-9-8-38(26-41(40)49(65)60(54-32)43-11-12-44(61)53-48(43)64)57-22-20-56(21-23-57)17-16-45(62)58-18-14-33(15-19-58)31-66-39-28-51-47(52-29-39)37-7-3-5-35(25-37)30-59-46(63)13-10-42(55-59)36-6-2-4-34(24-36)27-50/h2-10,13,24-26,28-29,33,43H,11-12,14-23,30-31H2,1H3,(H,53,61,64).
What are the key properties of 3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 888.00 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[5-[[1-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]propanoyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).