[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate

C52H76N8O6 — CID 166707009

About [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate

[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate (PubChem CID 166707009) has the molecular formula C52H76N8O6 and a molecular weight of 909.23 g/mol. Its IUPAC name is [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate.

Molecular Properties

• Compound Name: [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate
• PubChem CID: 166707009
• Molecular Formula: C52H76N8O6
• Molecular Weight: 909.23 g/mol
• Exact Mass: 908.59
• IUPAC Name: [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate
• SMILES: CCCCCCCCCCCCCCOC(=O)OCn1cc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5[nH]c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1
• InChI: InChI=1S/C52H76N8O6/c1-4-5-6-7-8-9-10-11-12-13-14-17-32-65-52(64)66-38-60-37-43-34-40(33-39(2)48(43)55-60)35-47(50(62)58-30-28-57(29-31-58)44-22-24-56(3)25-23-44)54-51(63)59-26-20-41(21-27-59)45-36-42-18-15-16-19-46(42)53-49(45)61/h15-16,18-19,33-34,36-37,41,44,47H,4-14,17,20-32,35,38H2,1-3H3,(H,53,61)(H,54,63)
• InChIKey: DDRXMWFJICQSAT-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 145.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.23
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate?

The IUPAC name of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate (CID 166707009) is [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate.

What is the SMILES notation for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate?

The canonical SMILES for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate is CCCCCCCCCCCCCCOC(=O)OCn1cc2cc(CC(NC(=O)N3CCC(c4cc5ccccc5[nH]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]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate?

The InChIKey is DDRXMWFJICQSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N8O6/c1-4-5-6-7-8-9-10-11-12-13-14-17-32-65-52(64)66-38-60-37-43-34-40(33-39(2)48(43)55-60)35-47(50(62)58-30-28-57(29-31-58)44-22-24-56(3)25-23-44)54-51(63)59-26-20-41(21-27-59)45-36-42-18-15-16-19-46(42)53-49(45)61/h15-16,18-19,33-34,36-37,41,44,47H,4-14,17,20-32,35,38H2,1-3H3,(H,53,61)(H,54,63).

What are the key properties of [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate?

[7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate has a molecular weight of 909.23 g/mol, XLogP of 8.74, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-methyl-5-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate is sourced from PubChem (CID 166707009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).