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

C68H106N8O9 — CID 156901487

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

[7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate (PubChem CID 156901487) has the molecular formula C68H106N8O9 and a molecular weight of 1179.64 g/mol. Its IUPAC name is [7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate.

Molecular Properties

• Compound Name: [7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate
• PubChem CID: 156901487
• Molecular Formula: C68H106N8O9
• Molecular Weight: 1179.64 g/mol
• Exact Mass: 1178.81
• IUPAC Name: [7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate
• SMILES: CCCCCCCCCCCCCCOC(=O)OCn1cc2cc(C[C@@H](NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)OCCCCCCCCCCCCCC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1
• InChI: InChI=1S/C68H106N8O9/c1-5-7-9-11-13-15-17-19-21-23-25-29-45-82-67(80)84-52-75-51-58-48-55(47-54(3)63(58)70-75)49-61(65(78)73-43-41-72(42-44-73)59-35-37-71(4)38-36-59)69-66(79)74-39-33-56(34-40-74)60-50-57-31-27-28-32-62(57)76(64(60)77)53-85-68(81)83-46-30-26-24-22-20-18-16-14-12-10-8-6-2/h27-28,31-32,47-48,50-51,56,59,61H,5-26,29-30,33-46,49,52-53H2,1-4H3,(H,69,79)/t61-/m1/s1
• InChIKey: NNDFULWOCMCIAB-QRXDBQBNSA-N
• XLogP: 14.02
• TPSA: 170.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.64
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate (CID 156901487) is [7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate.

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

The canonical SMILES for [7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate is CCCCCCCCCCCCCCOC(=O)OCn1cc2cc(C[C@@H](NC(=O)N3CCC(c4cc5ccccc5n(COC(=O)OCCCCCCCCCCCCCC)c4=O)CC3)C(=O)N3CCN(C4CCN(C)CC4)CC3)cc(C)c2n1.

What is the InChIKey of [7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate?

The InChIKey is NNDFULWOCMCIAB-QRXDBQBNSA-N. The full InChI is InChI=1S/C68H106N8O9/c1-5-7-9-11-13-15-17-19-21-23-25-29-45-82-67(80)84-52-75-51-58-48-55(47-54(3)63(58)70-75)49-61(65(78)73-43-41-72(42-44-73)59-35-37-71(4)38-36-59)69-66(79)74-39-33-56(34-40-74)60-50-57-31-27-28-32-62(57)76(64(60)77)53-85-68(81)83-46-30-26-24-22-20-18-16-14-12-10-8-6-2/h27-28,31-32,47-48,50-51,56,59,61H,5-26,29-30,33-46,49,52-53H2,1-4H3,(H,69,79)/t61-/m1/s1.

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

[7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate has a molecular weight of 1179.64 g/mol, XLogP of 14.02, 36 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [7-methyl-5-[(2R)-3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxo-2-[[4-[2-oxo-1-(tetradecoxycarbonyloxymethyl)quinolin-3-yl]piperidine-1-carbonyl]amino]propyl]indazol-2-yl]methyl tetradecyl carbonate is sourced from PubChem (CID 156901487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).