[3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate

C37H43ClN8O4 — CID 68611163

About [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate

[3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate (PubChem CID 68611163) has the molecular formula C37H43ClN8O4 and a molecular weight of 699.26 g/mol. Its IUPAC name is [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate
• PubChem CID: 68611163
• Molecular Formula: C37H43ClN8O4
• Molecular Weight: 699.26 g/mol
• Exact Mass: 698.31
• IUPAC Name: [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate
• SMILES: CN1CCC(N2CCN(C(=O)C(Cc3cc(Cl)c4[nH]ncc4c3)OC(=O)N3CCC(n4c(=O)[nH]c5c6ccccc6ccc54)CC3)CC2)CC1
• InChI: InChI=1S/C37H43ClN8O4/c1-42-12-8-27(9-13-42)43-16-18-44(19-17-43)35(47)32(22-24-20-26-23-39-41-33(26)30(38)21-24)50-37(49)45-14-10-28(11-15-45)46-31-7-6-25-4-2-3-5-29(25)34(31)40-36(46)48/h2-7,20-21,23,27-28,32H,8-19,22H2,1H3,(H,39,41)(H,40,48)
• InChIKey: NLWHBMFZDIETGI-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.26
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate (CID 68611163) is [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate is CN1CCC(N2CCN(C(=O)C(Cc3cc(Cl)c4[nH]ncc4c3)OC(=O)N3CCC(n4c(=O)[nH]c5c6ccccc6ccc54)CC3)CC2)CC1.

What is the InChIKey of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate?

The InChIKey is NLWHBMFZDIETGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN8O4/c1-42-12-8-27(9-13-42)43-16-18-44(19-17-43)35(47)32(22-24-20-26-23-39-41-33(26)30(38)21-24)50-37(49)45-14-10-28(11-15-45)46-31-7-6-25-4-2-3-5-29(25)34(31)40-36(46)48/h2-7,20-21,23,27-28,32H,8-19,22H2,1H3,(H,39,41)(H,40,48).

What are the key properties of [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate?

[3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate has a molecular weight of 699.26 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(7-chloro-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1H-benzo[e]benzimidazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68611163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).