[3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate

C43H56N8O6 — CID 166706942

About [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate

[3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate (PubChem CID 166706942) has the molecular formula C43H56N8O6 and a molecular weight of 780.97 g/mol. Its IUPAC name is [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate.

Molecular Properties

• Compound Name: [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate
• PubChem CID: 166706942
• Molecular Formula: C43H56N8O6
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.43
• IUPAC Name: [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate
• SMILES: C=CCCCOC(=O)OCn1c(=O)c(C2CCN(C(=O)NC(Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCN(C4CCN(C)CC4)CC3)CC2)cc2ccccc21
• InChI: InChI=1S/C43H56N8O6/c1-4-5-8-23-56-43(55)57-29-51-38-10-7-6-9-33(38)27-36(40(51)52)32-11-17-50(18-12-32)42(54)45-37(26-31-24-30(2)39-34(25-31)28-44-46-39)41(53)49-21-19-48(20-22-49)35-13-15-47(3)16-14-35/h4,6-7,9-10,24-25,27-28,32,35,37H,1,5,8,11-23,26,29H2,2-3H3,(H,44,46)(H,45,54)
• InChIKey: BYJMBWBUMIMEGH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 145.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate?

The IUPAC name of [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate (CID 166706942) is [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate.

What is the SMILES notation for [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate?

The canonical SMILES for [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate is C=CCCCOC(=O)OCn1c(=O)c(C2CCN(C(=O)NC(Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCN(C4CCN(C)CC4)CC3)CC2)cc2ccccc21.

What is the InChIKey of [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate?

The InChIKey is BYJMBWBUMIMEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N8O6/c1-4-5-8-23-56-43(55)57-29-51-38-10-7-6-9-33(38)27-36(40(51)52)32-11-17-50(18-12-32)42(54)45-37(26-31-24-30(2)39-34(25-31)28-44-46-39)41(53)49-21-19-48(20-22-49)35-13-15-47(3)16-14-35/h4,6-7,9-10,24-25,27-28,32,35,37H,1,5,8,11-23,26,29H2,2-3H3,(H,44,46)(H,45,54).

What are the key properties of [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate?

[3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate has a molecular weight of 780.97 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate is sourced from PubChem (CID 166706942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).