[3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate

C48H66N8O9 — CID 166707042

About [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate

[3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate (PubChem CID 166707042) has the molecular formula C48H66N8O9 and a molecular weight of 899.10 g/mol. Its IUPAC name is [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate.

Molecular Properties

• Compound Name: [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate
• PubChem CID: 166707042
• Molecular Formula: C48H66N8O9
• Molecular Weight: 899.10 g/mol
• Exact Mass: 898.50
• IUPAC Name: [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate
• SMILES: CCCCOC(=O)OCn1cc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)OCCCC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1
• InChI: InChI=1S/C48H66N8O9/c1-5-7-25-62-47(60)64-32-55-31-38-28-35(27-34(3)43(38)50-55)29-41(45(58)53-23-21-52(22-24-53)39-15-17-51(4)18-16-39)49-46(59)54-19-13-36(14-20-54)40-30-37-11-9-10-12-42(37)56(44(40)57)33-65-48(61)63-26-8-6-2/h9-12,27-28,30-31,36,39,41H,5-8,13-26,29,32-33H2,1-4H3,(H,49,59)
• InChIKey: REHQEYFSVVHJQI-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 170.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.10
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate?

The IUPAC name of [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate (CID 166707042) is [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate.

What is the SMILES notation for [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate?

The canonical SMILES for [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate is CCCCOC(=O)OCn1cc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)OCCCC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1.

What is the InChIKey of [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate?

The InChIKey is REHQEYFSVVHJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N8O9/c1-5-7-25-62-47(60)64-32-55-31-38-28-35(27-34(3)43(38)50-55)29-41(45(58)53-23-21-52(22-24-53)39-15-17-51(4)18-16-39)49-46(59)54-19-13-36(14-20-54)40-30-37-11-9-10-12-42(37)56(44(40)57)33-65-48(61)63-26-8-6-2/h9-12,27-28,30-31,36,39,41H,5-8,13-26,29,32-33H2,1-4H3,(H,49,59).

What are the key properties of [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate?

[3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate has a molecular weight of 899.10 g/mol, XLogP of 6.22, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[[3-[2-(butoxycarbonyloxymethyl)-7-methylindazol-5-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl butyl carbonate is sourced from PubChem (CID 166707042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).