3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide

C26H25N3O3 — CID 125433551

About 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide

3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide (PubChem CID 125433551) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide
• PubChem CID: 125433551
• Molecular Formula: C26H25N3O3
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.19
• IUPAC Name: 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide
• SMILES: O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NC[C@H]1C[C@H]2C=C[C@H]1C2
• InChI: InChI=1S/C26H25N3O3/c30-23(27-15-18-14-16-9-10-17(18)13-16)11-12-28-24-19-5-1-2-6-20(19)26(32)29(24)22-8-4-3-7-21(22)25(28)31/h1-10,16-18,24H,11-15H2,(H,27,30)/t16-,17-,18+,24-/m0/s1
• InChIKey: YOMHNEGCTHBVHV-KKFFFLSNSA-N
• XLogP: 3.52
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide?

The IUPAC name of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide (CID 125433551) is 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide.

What is the SMILES notation for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide?

The canonical SMILES for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide is O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NC[C@H]1C[C@H]2C=C[C@H]1C2.

What is the InChIKey of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide?

The InChIKey is YOMHNEGCTHBVHV-KKFFFLSNSA-N. The full InChI is InChI=1S/C26H25N3O3/c30-23(27-15-18-14-16-9-10-17(18)13-16)11-12-28-24-19-5-1-2-6-20(19)26(32)29(24)22-8-4-3-7-21(22)25(28)31/h1-10,16-18,24H,11-15H2,(H,27,30)/t16-,17-,18+,24-/m0/s1.

What are the key properties of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide?

3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide has a molecular weight of 427.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide is sourced from PubChem (CID 125433551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).