bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid

C48H58N10O16S2 — CID 173083883

About bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid

bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid (PubChem CID 173083883) has the molecular formula C48H58N10O16S2 and a molecular weight of 1095.18 g/mol. Its IUPAC name is bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid.

Molecular Properties

• Compound Name: bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid
• PubChem CID: 173083883
• Molecular Formula: C48H58N10O16S2
• Molecular Weight: 1095.18 g/mol
• Exact Mass: 1094.35
• IUPAC Name: bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid
• SMILES: COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/2C23H25N5O5.2CH4O3S/c2*1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;2*1-5(2,3)4/h2*3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);2*1H3,(H,2,3,4)
• InChIKey: OOZNPDSELUEANV-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 333.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.18
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid?

The IUPAC name of bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid (CID 173083883) is bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid.

What is the SMILES notation for bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid?

The canonical SMILES for bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid is COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O.CS(=O)(=O)O.

What is the InChIKey of bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid?

The InChIKey is OOZNPDSELUEANV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N5O5.2CH4O3S/c2*1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;2*1-5(2,3)4/h2*3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);2*1H3,(H,2,3,4).

What are the key properties of bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid?

bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid has a molecular weight of 1095.18 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid is sourced from PubChem (CID 173083883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).