[3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate

C₄₄H₅₈N₈O₇ — CID 156767319

About [3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate

[3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate (PubChem CID 156767319) has the molecular formula C₄₄H₅₈N₈O₇ and a molecular weight of 811.00 g/mol. Its IUPAC name is [3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate.

Molecular Properties

• Compound Name: [3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate
• PubChem CID: 156767319
• Molecular Formula: C₄₄H₅₈N₈O₇
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.44
• IUPAC Name: [3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate
• SMILES: CCC(=O)OCn1ncc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)CC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c21
• InChI: InChI=1S/C44H58N8O7/c1-5-39(53)58-28-51-38-10-8-7-9-33(38)26-36(42(51)55)32-11-17-50(18-12-32)44(57)46-37(43(56)49-21-19-48(20-22-49)35-13-15-47(4)16-14-35)25-31-23-30(3)41-34(24-31)27-45-52(41)29-59-40(54)6-2/h7-10,23-24,26-27,32,35,37H,5-6,11-22,25,28-29H2,1-4H3,(H,46,57)
• InChIKey: JIVSBPAWXQIGLK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 151.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.00
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate?

The IUPAC name of [3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate (CID 156767319) is [3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate.

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

The canonical SMILES for [3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate is CCC(=O)OCn1ncc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)CC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c21.

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

The InChIKey is JIVSBPAWXQIGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N8O7/c1-5-39(53)58-28-51-38-10-8-7-9-33(38)26-36(42(51)55)32-11-17-50(18-12-32)44(57)46-37(43(56)49-21-19-48(20-22-49)35-13-15-47(4)16-14-35)25-31-23-30(3)41-34(24-31)27-45-52(41)29-59-40(54)6-2/h7-10,23-24,26-27,32,35,37H,5-6,11-22,25,28-29H2,1-4H3,(H,46,57).

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

[3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate has a molecular weight of 811.00 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[[1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-[7-methyl-1-(propanoyloxymethyl)indazol-5-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl propanoate is sourced from PubChem (CID 156767319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156767319 — identifiers, structure, computed properties (public domain)

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