4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate

C38H49N5O7 — CID 90751218

About 4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate

4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate (PubChem CID 90751218) has the molecular formula C38H49N5O7 and a molecular weight of 687.84 g/mol. Its IUPAC name is 4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate.

Molecular Properties

• Compound Name: 4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
• PubChem CID: 90751218
• Molecular Formula: C38H49N5O7
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.36
• IUPAC Name: 4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
• SMILES: COc1ccc2c(C(=O)C(C)C)nn(CC(=O)OCCCCN(C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)C3CCCCC3)c2c1
• InChI: InChI=1S/C38H49N5O7/c1-24(2)37(46)35-29-16-14-27(48-5)20-31(29)42(39-35)22-33(44)41(26-12-8-7-9-13-26)18-10-11-19-50-34(45)23-43-32-21-28(49-6)15-17-30(32)36(40-43)38(47)25(3)4/h14-17,20-21,24-26H,7-13,18-19,22-23H2,1-6H3
• InChIKey: BIUYHXXPYIQQBK-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 134.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
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-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?

The IUPAC name of 4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate (CID 90751218) is 4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate.

What is the SMILES notation for 4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?

The canonical SMILES for 4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate is COc1ccc2c(C(=O)C(C)C)nn(CC(=O)OCCCCN(C(=O)Cn3nc(C(=O)C(C)C)c4ccc(OC)cc43)C3CCCCC3)c2c1.

What is the InChIKey of 4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?

The InChIKey is BIUYHXXPYIQQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O7/c1-24(2)37(46)35-29-16-14-27(48-5)20-31(29)42(39-35)22-33(44)41(26-12-8-7-9-13-26)18-10-11-19-50-34(45)23-43-32-21-28(49-6)15-17-30(32)36(40-43)38(47)25(3)4/h14-17,20-21,24-26H,7-13,18-19,22-23H2,1-6H3.

What are the key properties of 4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate?

4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate has a molecular weight of 687.84 g/mol, XLogP of 6.27, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate is sourced from PubChem (CID 90751218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).