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

C48H47N11O6 — CID 171637211

IUPAC3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCN(C(=O)CN4CCC(COc5cnc(-c6cccc(Cn7nc(-c8cccc(C#N)c8)ccc7=O)c6)nc5)CC4)CC3)ccc12
InChIInChI=1S/C48H47N11O6/c1-31-39-9-8-37(24-40(39)48(64)59(53-31)42-11-12-43(60)52-47(42)63)56-18-20-57(21-19-56)45(62)29-55-16-14-32(15-17-55)30-65-38-26-50-46(51-27-38)36-7-3-5-34(23-36)28-58-44(61)13-10-41(54-58)35-6-2-4-33(22-35)25-49/h2-10,13,22-24,26-27,32,42H,11-12,14-21,28-30H2,1H3,(H,52,60,63)
InChIKeyQRAXBSXOYWXLSA-UHFFFAOYSA-N
MW873.98 g/mol
LogP3.72
Rot. Bonds11

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

3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637211) has the molecular formula C48H47N11O6 and a molecular weight of 873.98 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID171637211
Molecular FormulaC48H47N11O6
Molecular Weight873.98 g/mol
Exact Mass873.37
IUPAC Name3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCN(C(=O)CN4CCC(COc5cnc(-c6cccc(Cn7nc(-c8cccc(C#N)c8)ccc7=O)c6)nc5)CC4)CC3)ccc12
InChIInChI=1S/C48H47N11O6/c1-31-39-9-8-37(24-40(39)48(64)59(53-31)42-11-12-43(60)52-47(42)63)56-18-20-57(21-19-56)45(62)29-55-16-14-32(15-17-55)30-65-38-26-50-46(51-27-38)36-7-3-5-34(23-36)28-58-44(61)13-10-41(54-58)35-6-2-4-33(22-35)25-49/h2-10,13,22-24,26-27,32,42H,11-12,14-21,28-30H2,1H3,(H,52,60,63)
InChIKeyQRAXBSXOYWXLSA-UHFFFAOYSA-N
XLogP3.72
TPSA201.54 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.98
LogP ≤ 53.72
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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637211) is 3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is Cc1nn(C2CCC(=O)NC2=O)c(=O)c2cc(N3CCN(C(=O)CN4CCC(COc5cnc(-c6cccc(Cn7nc(-c8cccc(C#N)c8)ccc7=O)c6)nc5)CC4)CC3)ccc12.
What is the InChIKey of 3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is QRAXBSXOYWXLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N11O6/c1-31-39-9-8-37(24-40(39)48(64)59(53-31)42-11-12-43(60)52-47(42)63)56-18-20-57(21-19-56)45(62)29-55-16-14-32(15-17-55)30-65-38-26-50-46(51-27-38)36-7-3-5-34(23-36)28-58-44(61)13-10-41(54-58)35-6-2-4-33(22-35)25-49/h2-10,13,22-24,26-27,32,42H,11-12,14-21,28-30H2,1H3,(H,52,60,63).
What are the key properties of 3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[5-[[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 873.98 g/mol, XLogP of 3.72, 11 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-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-4-oxophthalazin-6-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).