4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide

C44H56N8O7S — CID 167539774

About 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide

4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 167539774) has the molecular formula C44H56N8O7S and a molecular weight of 841.05 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
• PubChem CID: 167539774
• Molecular Formula: C44H56N8O7S
• Molecular Weight: 841.05 g/mol
• Exact Mass: 840.40
• IUPAC Name: 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
• SMILES: C=C1CCN(c2cc(C(=O)N3CCC(OC4CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)CC3)ccc2OC)C(=O)C1
• InChI: InChI=1S/C44H56N8O7S/c1-30-13-23-52(42(53)25-30)40-26-31(7-12-41(40)57-5)44(54)51-21-16-33(17-22-51)59-32-14-19-50(20-15-32)18-6-24-58-34-8-10-36-37(27-34)46-29-47-43(36)48-38-28-35(60(55,56)45-2)9-11-39(38)49(3)4/h7-12,26-29,32-33,45H,1,6,13-25H2,2-5H3,(H,46,47,48)
• InChIKey: FWJZQTCLFXYXQH-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 158.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.05
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?

The IUPAC name of 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide (CID 167539774) is 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide is C=C1CCN(c2cc(C(=O)N3CCC(OC4CCN(CCCOc5ccc6c(Nc7cc(S(=O)(=O)NC)ccc7N(C)C)ncnc6c5)CC4)CC3)ccc2OC)C(=O)C1.

What is the InChIKey of 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?

The InChIKey is FWJZQTCLFXYXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N8O7S/c1-30-13-23-52(42(53)25-30)40-26-31(7-12-41(40)57-5)44(54)51-21-16-33(17-22-51)59-32-14-19-50(20-15-32)18-6-24-58-34-8-10-36-37(27-34)46-29-47-43(36)48-38-28-35(60(55,56)45-2)9-11-39(38)49(3)4/h7-12,26-29,32-33,45H,1,6,13-25H2,2-5H3,(H,46,47,48).

What are the key properties of 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?

4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 841.05 g/mol, XLogP of 5.59, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-3-[[7-[3-[4-[1-[4-methoxy-3-(4-methylidene-2-oxopiperidin-1-yl)benzoyl]piperidin-4-yl]oxypiperidin-1-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 167539774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).