2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide

C35H33N5O6 — CID 142665248

About 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide

2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide (PubChem CID 142665248) has the molecular formula C35H33N5O6 and a molecular weight of 619.68 g/mol. Its IUPAC name is 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide
• PubChem CID: 142665248
• Molecular Formula: C35H33N5O6
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.24
• IUPAC Name: 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide
• SMILES: COc1ccc(N2Cc3ccc(CN4C(=O)c5cnc(NC(=O)CN)cc5C4=O)cc3C2=O)cc1OC(C)CCc1ccccc1
• InChI: InChI=1S/C35H33N5O6/c1-21(8-9-22-6-4-3-5-7-22)46-30-15-25(12-13-29(30)45-2)39-20-24-11-10-23(14-26(24)33(39)42)19-40-34(43)27-16-31(38-32(41)17-36)37-18-28(27)35(40)44/h3-7,10-16,18,21H,8-9,17,19-20,36H2,1-2H3,(H,37,38,41)
• InChIKey: RSLXYQOOXYNVCA-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 144.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide?

The IUPAC name of 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide (CID 142665248) is 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide.

What is the SMILES notation for 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide?

The canonical SMILES for 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide is COc1ccc(N2Cc3ccc(CN4C(=O)c5cnc(NC(=O)CN)cc5C4=O)cc3C2=O)cc1OC(C)CCc1ccccc1.

What is the InChIKey of 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide?

The InChIKey is RSLXYQOOXYNVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O6/c1-21(8-9-22-6-4-3-5-7-22)46-30-15-25(12-13-29(30)45-2)39-20-24-11-10-23(14-26(24)33(39)42)19-40-34(43)27-16-31(38-32(41)17-36)37-18-28(27)35(40)44/h3-7,10-16,18,21H,8-9,17,19-20,36H2,1-2H3,(H,37,38,41).

What are the key properties of 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide?

2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide has a molecular weight of 619.68 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,3-dioxopyrrolo[3,4-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 142665248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).