3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C47H46N10O5 — CID 172510403

About 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 172510403) has the molecular formula C47H46N10O5 and a molecular weight of 830.95 g/mol. Its IUPAC name is 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 172510403
• Molecular Formula: C47H46N10O5
• Molecular Weight: 830.95 g/mol
• Exact Mass: 830.37
• IUPAC Name: 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: C=C1CC[C@H](N2C(=O)c3ccc(N4CCN(CCOC5CCN(c6cnc(-c7cccc(Cn8nc(-c9cccc(C#N)c9)ccc8=O)c7)nc6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H46N10O5/c1-31-8-12-42(45(59)51-31)57-46(60)39-10-9-36(26-40(39)47(57)61)55-20-18-53(19-21-55)22-23-62-38-14-16-54(17-15-38)37-28-49-44(50-29-37)35-7-3-5-33(25-35)30-56-43(58)13-11-41(52-56)34-6-2-4-32(24-34)27-48/h2-7,9-11,13,24-26,28-29,38,42H,1,8,12,14-23,30H2,(H,51,59)/t42-/m0/s1
• InChIKey: DAUUTSLPZSKXIN-WBCKFURZSA-N
• XLogP: 4.48
• TPSA: 169.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.95
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 172510403) is 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is C=C1CC[C@H](N2C(=O)c3ccc(N4CCN(CCOC5CCN(c6cnc(-c7cccc(Cn8nc(-c9cccc(C#N)c9)ccc8=O)c7)nc6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The InChIKey is DAUUTSLPZSKXIN-WBCKFURZSA-N. The full InChI is InChI=1S/C47H46N10O5/c1-31-8-12-42(45(59)51-31)57-46(60)39-10-9-36(26-40(39)47(57)61)55-20-18-53(19-21-55)22-23-62-38-14-16-54(17-15-38)37-28-49-44(50-29-37)35-7-3-5-33(25-35)30-56-43(58)13-11-41(52-56)34-6-2-4-32(24-34)27-48/h2-7,9-11,13,24-26,28-29,38,42H,1,8,12,14-23,30H2,(H,51,59)/t42-/m0/s1.

What are the key properties of 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 830.95 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[5-[4-[2-[4-[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 172510403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).