6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide

C21H24N4O5 — CID 101263152

About 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide

6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide (PubChem CID 101263152) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide
• PubChem CID: 101263152
• Molecular Formula: C21H24N4O5
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.17
• IUPAC Name: 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide
• SMILES: CC(=O)Nc1cccc(NC(=O)CCCCCN2C(=O)[C@@H]3C4C=CC(O4)[C@@H]3C2=O)n1
• InChI: InChI=1S/C21H24N4O5/c1-12(26)22-15-6-5-7-16(23-15)24-17(27)8-3-2-4-11-25-20(28)18-13-9-10-14(30-13)19(18)21(25)29/h5-7,9-10,13-14,18-19H,2-4,8,11H2,1H3,(H2,22,23,24,26,27)/t13?,14?,18-,19+
• InChIKey: ZXIJEOLAYXXHII-FZGXFMPJSA-N
• XLogP: 1.48
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide?

The IUPAC name of 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide (CID 101263152) is 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide.

What is the SMILES notation for 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide?

The canonical SMILES for 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide is CC(=O)Nc1cccc(NC(=O)CCCCCN2C(=O)[C@@H]3C4C=CC(O4)[C@@H]3C2=O)n1.

What is the InChIKey of 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide?

The InChIKey is ZXIJEOLAYXXHII-FZGXFMPJSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-12(26)22-15-6-5-7-16(23-15)24-17(27)8-3-2-4-11-25-20(28)18-13-9-10-14(30-13)19(18)21(25)29/h5-7,9-10,13-14,18-19H,2-4,8,11H2,1H3,(H2,22,23,24,26,27)/t13?,14?,18-,19+.

What are the key properties of 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide?

6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide has a molecular weight of 412.45 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-N-(6-acetamido-2-pyridinyl)hexanamide is sourced from PubChem (CID 101263152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).