2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile

C32H29N3O4 — CID 58389099

About 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile

2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile (PubChem CID 58389099) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
• PubChem CID: 58389099
• Molecular Formula: C32H29N3O4
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.22
• IUPAC Name: 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
• SMILES: N#Cc1ccc2c(c1)CN(Cc1ccc(COc3cccc4c3CN([C@H]3CCC(=O)CC3=O)C4=O)cc1)CC2
• InChI: InChI=1S/C32H29N3O4/c33-16-23-8-9-24-12-13-34(18-25(24)14-23)17-21-4-6-22(7-5-21)20-39-31-3-1-2-27-28(31)19-35(32(27)38)29-11-10-26(36)15-30(29)37/h1-9,14,29H,10-13,15,17-20H2/t29-/m0/s1
• InChIKey: KQVWWPPNVAWWBG-LJAQVGFWSA-N
• XLogP: 4.34
• TPSA: 90.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?

The IUPAC name of 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile (CID 58389099) is 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile.

What is the SMILES notation for 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?

The canonical SMILES for 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile is N#Cc1ccc2c(c1)CN(Cc1ccc(COc3cccc4c3CN([C@H]3CCC(=O)CC3=O)C4=O)cc1)CC2.

What is the InChIKey of 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?

The InChIKey is KQVWWPPNVAWWBG-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H29N3O4/c33-16-23-8-9-24-12-13-34(18-25(24)14-23)17-21-4-6-22(7-5-21)20-39-31-3-1-2-27-28(31)19-35(32(27)38)29-11-10-26(36)15-30(29)37/h1-9,14,29H,10-13,15,17-20H2/t29-/m0/s1.

What are the key properties of 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile?

2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile has a molecular weight of 519.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 58389099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).