[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate

C56H82N8O7 — CID 166707003

About [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate

[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate (PubChem CID 166707003) has the molecular formula C56H82N8O7 and a molecular weight of 979.32 g/mol. Its IUPAC name is [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate.

Molecular Properties

• Compound Name: [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate
• PubChem CID: 166707003
• Molecular Formula: C56H82N8O7
• Molecular Weight: 979.32 g/mol
• Exact Mass: 978.63
• IUPAC Name: [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate
• SMILES: CCCCCCCCC(=O)OCn1cc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)CCCCCCCC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1
• InChI: InChI=1S/C56H82N8O7/c1-5-7-9-11-13-15-21-51(65)70-40-63-39-46-36-43(35-42(3)53(46)58-63)37-49(55(68)61-33-31-60(32-34-61)47-25-27-59(4)28-26-47)57-56(69)62-29-23-44(24-30-62)48-38-45-19-17-18-20-50(45)64(54(48)67)41-71-52(66)22-16-14-12-10-8-6-2/h17-20,35-36,38-39,44,47,49H,5-16,21-34,37,40-41H2,1-4H3,(H,57,69)
• InChIKey: OCHYCKMMXCQXPK-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 151.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.32
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate?

The IUPAC name of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate (CID 166707003) is [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate.

What is the SMILES notation for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate?

The canonical SMILES for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate is CCCCCCCCC(=O)OCn1cc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)CCCCCCCC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1.

What is the InChIKey of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate?

The InChIKey is OCHYCKMMXCQXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82N8O7/c1-5-7-9-11-13-15-21-51(65)70-40-63-39-46-36-43(35-42(3)53(46)58-63)37-49(55(68)61-33-31-60(32-34-61)47-25-27-59(4)28-26-47)57-56(69)62-29-23-44(24-30-62)48-38-45-19-17-18-20-50(45)64(54(48)67)41-71-52(66)22-16-14-12-10-8-6-2/h17-20,35-36,38-39,44,47,49H,5-16,21-34,37,40-41H2,1-4H3,(H,57,69).

What are the key properties of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate?

[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate has a molecular weight of 979.32 g/mol, XLogP of 8.90, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[4-[1-(nonanoyloxymethyl)-2-oxoquinolin-3-yl]piperidine-1-carbonyl]amino]-3-oxopropyl]indazol-2-yl]methyl nonanoate is sourced from PubChem (CID 166707003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).