ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate

C30H43N4O5P — CID 142542801

About ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate

ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate (PubChem CID 142542801) has the molecular formula C30H43N4O5P and a molecular weight of 570.67 g/mol. Its IUPAC name is ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate.

Molecular Properties

• Compound Name: ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate
• PubChem CID: 142542801
• Molecular Formula: C30H43N4O5P
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.30
• IUPAC Name: ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate
• SMILES: CC.COc1cc2ncnc(N3CCC(CCP(NCC(=O)OC(C)C)Oc4ccccc4)CC3)c2cc1OC
• InChI: InChI=1S/C28H37N4O5P.C2H6/c1-20(2)36-27(33)18-31-38(37-22-8-6-5-7-9-22)15-12-21-10-13-32(14-11-21)28-23-16-25(34-3)26(35-4)17-24(23)29-19-30-28;1-2/h5-9,16-17,19-21,31H,10-15,18H2,1-4H3;1-2H3
• InChIKey: DXVHXQXDTUXMGB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate?

The IUPAC name of ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate (CID 142542801) is ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate.

What is the SMILES notation for ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate?

The canonical SMILES for ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate is CC.COc1cc2ncnc(N3CCC(CCP(NCC(=O)OC(C)C)Oc4ccccc4)CC3)c2cc1OC.

What is the InChIKey of ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate?

The InChIKey is DXVHXQXDTUXMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N4O5P.C2H6/c1-20(2)36-27(33)18-31-38(37-22-8-6-5-7-9-22)15-12-21-10-13-32(14-11-21)28-23-16-25(34-3)26(35-4)17-24(23)29-19-30-28;1-2/h5-9,16-17,19-21,31H,10-15,18H2,1-4H3;1-2H3.

What are the key properties of ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate?

ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate has a molecular weight of 570.67 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;propan-2-yl 2-[[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-phenoxyphosphanyl]amino]acetate is sourced from PubChem (CID 142542801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).