4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide

C22H23N3O3 — CID 99987732

About 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide

4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide (PubChem CID 99987732) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
• PubChem CID: 99987732
• Molecular Formula: C22H23N3O3
• Molecular Weight: 377.44 g/mol
• Exact Mass: 377.17
• IUPAC Name: 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
• SMILES: CC(C)NC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12
• InChI: InChI=1S/C22H23N3O3/c1-14(2)23-19(26)12-7-13-24-20-15-8-3-4-9-16(15)22(28)25(20)18-11-6-5-10-17(18)21(24)27/h3-6,8-11,14,20H,7,12-13H2,1-2H3,(H,23,26)/t20-/m0/s1
• InChIKey: JJJVGUZWIYERHF-FQEVSTJZSA-N
• XLogP: 3.11
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.44
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide?

The IUPAC name of 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide (CID 99987732) is 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide.

What is the SMILES notation for 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide?

The canonical SMILES for 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide is CC(C)NC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12.

What is the InChIKey of 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide?

The InChIKey is JJJVGUZWIYERHF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14(2)23-19(26)12-7-13-24-20-15-8-3-4-9-16(15)22(28)25(20)18-11-6-5-10-17(18)21(24)27/h3-6,8-11,14,20H,7,12-13H2,1-2H3,(H,23,26)/t20-/m0/s1.

What are the key properties of 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide?

4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide has a molecular weight of 377.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 99987732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).