4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide

C41H61N5O8Sn — CID 90035510

About 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide

4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide (PubChem CID 90035510) has the molecular formula C41H61N5O8Sn and a molecular weight of 870.68 g/mol. Its IUPAC name is 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide.

Molecular Properties

• Compound Name: 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide
• PubChem CID: 90035510
• Molecular Formula: C41H61N5O8Sn
• Molecular Weight: 870.68 g/mol
• Exact Mass: 871.35
• IUPAC Name: 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide
• SMILES: Cc1nn(-c2ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCNC(=O)c3cccc([Sn](C)(C)C)c3)c2)c2c1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C38H52N5O8.3CH3.Sn/c1-28-35-33(26-38(2,3)27-34(35)44)43(42-28)30-11-12-31(36(39)45)32(25-30)40-13-7-15-47-17-19-49-21-23-51-24-22-50-20-18-48-16-8-14-41-37(46)29-9-5-4-6-10-29;;;;/h4-5,9-12,25,40H,7-8,13-24,26-27H2,1-3H3,(H2,39,45)(H,41,46);3*1H3
• InChIKey: GXWHZCFATJFCDH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide?

The IUPAC name of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide (CID 90035510) is 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide.

What is the SMILES notation for 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide?

The canonical SMILES for 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide is Cc1nn(-c2ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCNC(=O)c3cccc([Sn](C)(C)C)c3)c2)c2c1C(=O)CC(C)(C)C2.

What is the InChIKey of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide?

The InChIKey is GXWHZCFATJFCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N5O8.3CH3.Sn/c1-28-35-33(26-38(2,3)27-34(35)44)43(42-28)30-11-12-31(36(39)45)32(25-30)40-13-7-15-47-17-19-49-21-23-51-24-22-50-20-18-48-16-8-14-41-37(46)29-9-5-4-6-10-29;;;;/h4-5,9-12,25,40H,7-8,13-24,26-27H2,1-3H3,(H2,39,45)(H,41,46);3*1H3;.

What are the key properties of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide?

4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide has a molecular weight of 870.68 g/mol, XLogP of 4.69, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[3-[2-[2-[2-[2-[3-[(3-trimethylstannylbenzoyl)amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]benzamide is sourced from PubChem (CID 90035510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).