3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid

C42H55FN6O8 — CID 167364072

About 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 167364072) has the molecular formula C42H55FN6O8 and a molecular weight of 790.93 g/mol. Its IUPAC name is 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 167364072
• Molecular Formula: C42H55FN6O8
• Molecular Weight: 790.93 g/mol
• Exact Mass: 790.41
• IUPAC Name: 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid
• SMILES: Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C)c4cc(OCCN(C)C(=O)CCOCCOCCOCCC(=O)O)c(F)cc4c3=O)C2)cn1
• InChI: InChI=1S/C42H55FN6O8/c1-30-7-8-34(25-45-30)48-13-5-6-35(29-48)49(26-32-9-12-44-31(2)22-32)28-33-27-47(4)38-24-39(37(43)23-36(38)42(33)53)57-17-14-46(3)40(50)10-15-54-18-20-56-21-19-55-16-11-41(51)52/h7-9,12,22-25,27,35H,5-6,10-11,13-21,26,28-29H2,1-4H3,(H,51,52)/t35-/m0/s1
• InChIKey: FCTLTRUSVKDSNO-DHUJRADRSA-N
• XLogP: 4.51
• TPSA: 148.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.93
LogP ≤ 5	4.51
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 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid (CID 167364072) is 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid is Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C)c4cc(OCCN(C)C(=O)CCOCCOCCOCCC(=O)O)c(F)cc4c3=O)C2)cn1.

What is the InChIKey of 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is FCTLTRUSVKDSNO-DHUJRADRSA-N. The full InChI is InChI=1S/C42H55FN6O8/c1-30-7-8-34(25-45-30)48-13-5-6-35(29-48)49(26-32-9-12-44-31(2)22-32)28-33-27-47(4)38-24-39(37(43)23-36(38)42(33)53)57-17-14-46(3)40(50)10-15-54-18-20-56-21-19-55-16-11-41(51)52/h7-9,12,22-25,27,35H,5-6,10-11,13-21,26,28-29H2,1-4H3,(H,51,52)/t35-/m0/s1.

What are the key properties of 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 790.93 g/mol, XLogP of 4.51, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[2-[6-fluoro-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 167364072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).