4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide

C41H53N9O7S — CID 165116585

About 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide

4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 165116585) has the molecular formula C41H53N9O7S and a molecular weight of 816.00 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
• PubChem CID: 165116585
• Molecular Formula: C41H53N9O7S
• Molecular Weight: 816.00 g/mol
• Exact Mass: 815.38
• IUPAC Name: 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCN4CCC5(CC4)CCN(C(=O)c4ccc(OC)c(N6CCC(O)NC6=O)c4)CC5)ccc23)c1
• InChI: InChI=1S/C41H53N9O7S/c1-42-58(54,55)30-8-10-34(47(2)3)33(26-30)45-38-31-9-7-29(25-32(31)43-27-44-38)57-23-5-17-48-19-13-41(14-20-48)15-21-49(22-16-41)39(52)28-6-11-36(56-4)35(24-28)50-18-12-37(51)46-40(50)53/h6-11,24-27,37,42,51H,5,12-23H2,1-4H3,(H,46,53)(H,43,44,45)
• InChIKey: MUDUEOAGHZJHFM-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 181.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.00
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?

The IUPAC name of 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide (CID 165116585) is 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCN4CCC5(CC4)CCN(C(=O)c4ccc(OC)c(N6CCC(O)NC6=O)c4)CC5)ccc23)c1.

What is the InChIKey of 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?

The InChIKey is MUDUEOAGHZJHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N9O7S/c1-42-58(54,55)30-8-10-34(47(2)3)33(26-30)45-38-31-9-7-29(25-32(31)43-27-44-38)57-23-5-17-48-19-13-41(14-20-48)15-21-49(22-16-41)39(52)28-6-11-36(56-4)35(24-28)50-18-12-37(51)46-40(50)53/h6-11,24-27,37,42,51H,5,12-23H2,1-4H3,(H,46,53)(H,43,44,45).

What are the key properties of 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide?

4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 816.00 g/mol, XLogP of 4.38, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-3-[[7-[3-[3-[3-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]quinazolin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 165116585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).