diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate

C32H41BrN4O6 — CID 54208451

About diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate

diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate (PubChem CID 54208451) has the molecular formula C32H41BrN4O6 and a molecular weight of 657.61 g/mol. Its IUPAC name is diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate.

Molecular Properties

• Compound Name: diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate
• PubChem CID: 54208451
• Molecular Formula: C32H41BrN4O6
• Molecular Weight: 657.61 g/mol
• Exact Mass: 656.22
• IUPAC Name: diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate
• SMILES: CCOC(=O)CC(CC(=O)OCC)N1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2OC)CC1
• InChI: InChI=1S/C32H41BrN4O6/c1-4-41-30(38)17-25(18-31(39)42-5-2)37-13-11-22(12-14-37)8-7-15-43-29-20-27-26(19-28(29)40-3)32(35-21-34-27)36-24-10-6-9-23(33)16-24/h6,9-10,16,19-22,25H,4-5,7-8,11-15,17-18H2,1-3H3,(H,34,35,36)
• InChIKey: PUFAWJFFLPECNT-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.61
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate?

The IUPAC name of diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate (CID 54208451) is diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate.

What is the SMILES notation for diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate?

The canonical SMILES for diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate is CCOC(=O)CC(CC(=O)OCC)N1CCC(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2OC)CC1.

What is the InChIKey of diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate?

The InChIKey is PUFAWJFFLPECNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BrN4O6/c1-4-41-30(38)17-25(18-31(39)42-5-2)37-13-11-22(12-14-37)8-7-15-43-29-20-27-26(19-28(29)40-3)32(35-21-34-27)36-24-10-6-9-23(33)16-24/h6,9-10,16,19-22,25H,4-5,7-8,11-15,17-18H2,1-3H3,(H,34,35,36).

What are the key properties of diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate?

diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate has a molecular weight of 657.61 g/mol, XLogP of 6.29, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate is sourced from PubChem (CID 54208451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).