2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C28H34N6O4 — CID 166794997

About 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166794997) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 166794997
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CNC(=O)C(CCC=O)N1Cc2c(OCc3cn([C@H](Cc4ccccc4)CN(C)C)nn3)cccc2C1=O
• InChI: InChI=1S/C28H34N6O4/c1-29-27(36)25(12-8-14-35)33-18-24-23(28(33)37)11-7-13-26(24)38-19-21-16-34(31-30-21)22(17-32(2)3)15-20-9-5-4-6-10-20/h4-7,9-11,13-14,16,22,25H,8,12,15,17-19H2,1-3H3,(H,29,36)/t22-,25?/m1/s1
• InChIKey: XYCVEAJOFACTMU-UFUCKMQHSA-N
• XLogP: 2.25
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166794997) is 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2c(OCc3cn([C@H](Cc4ccccc4)CN(C)C)nn3)cccc2C1=O.

What is the InChIKey of 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is XYCVEAJOFACTMU-UFUCKMQHSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-29-27(36)25(12-8-14-35)33-18-24-23(28(33)37)11-7-13-26(24)38-19-21-16-34(31-30-21)22(17-32(2)3)15-20-9-5-4-6-10-20/h4-7,9-11,13-14,16,22,25H,8,12,15,17-19H2,1-3H3,(H,29,36)/t22-,25?/m1/s1.

What are the key properties of 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 518.62 g/mol, XLogP of 2.25, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166794997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).