N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide

C44H46N8O7 — CID 164953131

About N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide

N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide (PubChem CID 164953131) has the molecular formula C44H46N8O7 and a molecular weight of 798.90 g/mol. Its IUPAC name is N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide
• PubChem CID: 164953131
• Molecular Formula: C44H46N8O7
• Molecular Weight: 798.90 g/mol
• Exact Mass: 798.35
• IUPAC Name: N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide
• SMILES: C=C1c2[nH]ncc2C(c2cc(C)c(CCCC(=O)NCCCC(=O)COc3ccc(/N=N/c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)c(OC)c2)=CN1C
• InChI: InChI=1S/C44H46N8O7/c1-26-20-28(35-23-51(3)27(2)42-34(35)22-46-50-42)21-39(58-4)32(26)9-6-12-40(54)45-19-7-8-30(53)25-59-31-15-13-29(14-16-31)48-49-37-11-5-10-33-36(37)24-52(44(33)57)38-17-18-41(55)47-43(38)56/h5,10-11,13-16,20-23,38H,2,6-9,12,17-19,24-25H2,1,3-4H3,(H,45,54)(H,46,50)(H,47,55,56)/b49-48+
• InChIKey: VSCPGOAWNIZBCT-DSIMXMMZSA-N
• XLogP: 6.08
• TPSA: 187.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.90
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide?

The IUPAC name of N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide (CID 164953131) is N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide.

What is the SMILES notation for N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide?

The canonical SMILES for N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide is C=C1c2[nH]ncc2C(c2cc(C)c(CCCC(=O)NCCCC(=O)COc3ccc(/N=N/c4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)c(OC)c2)=CN1C.

What is the InChIKey of N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide?

The InChIKey is VSCPGOAWNIZBCT-DSIMXMMZSA-N. The full InChI is InChI=1S/C44H46N8O7/c1-26-20-28(35-23-51(3)27(2)42-34(35)22-46-50-42)21-39(58-4)32(26)9-6-12-40(54)45-19-7-8-30(53)25-59-31-15-13-29(14-16-31)48-49-37-11-5-10-33-36(37)24-52(44(33)57)38-17-18-41(55)47-43(38)56/h5,10-11,13-16,20-23,38H,2,6-9,12,17-19,24-25H2,1,3-4H3,(H,45,54)(H,46,50)(H,47,55,56)/b49-48+.

What are the key properties of N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide?

N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide has a molecular weight of 798.90 g/mol, XLogP of 6.08, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]-4-oxopentyl]-4-[2-methoxy-6-methyl-4-(6-methyl-7-methylidene-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]butanamide is sourced from PubChem (CID 164953131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).