N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide

C24H20IN3O6 — CID 1011087

About N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1011087) has the molecular formula C24H20IN3O6 and a molecular weight of 573.34 g/mol. Its IUPAC name is N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 1011087
• Molecular Formula: C24H20IN3O6
• Molecular Weight: 573.34 g/mol
• Exact Mass: 573.04
• IUPAC Name: N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccc(OC)c([C@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C24H20IN3O6/c1-31-15-5-8-19(32-2)17(11-15)22-26-18-6-4-14(25)10-16(18)24(30)28(22)27-23(29)13-3-7-20-21(9-13)34-12-33-20/h3-11,22,26H,12H2,1-2H3,(H,27,29)/t22-/m0/s1
• InChIKey: FKBQGRSMQJSEOA-QFIPXVFZSA-N
• XLogP: 3.95
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.34
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 1011087) is N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide is COc1ccc(OC)c([C@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1.

What is the InChIKey of N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is FKBQGRSMQJSEOA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20IN3O6/c1-31-15-5-8-19(32-2)17(11-15)22-26-18-6-4-14(25)10-16(18)24(30)28(22)27-23(29)13-3-7-20-21(9-13)34-12-33-20/h3-11,22,26H,12H2,1-2H3,(H,27,29)/t22-/m0/s1.

What are the key properties of N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide?

N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 573.34 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1011087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).