(E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one

C32H36F2N6O3 — CID 167306414

About (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one

(E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one (PubChem CID 167306414) has the molecular formula C32H36F2N6O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one
• PubChem CID: 167306414
• Molecular Formula: C32H36F2N6O3
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.28
• IUPAC Name: (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one
• SMILES: COC/C=C/C(=O)N1CCC(n2nnc3c(OCC4CCCN4C)nc4c(F)c(-c5ccc(F)cc5)c(C)cc4c32)CC1
• InChI: InChI=1S/C32H36F2N6O3/c1-20-18-25-29(28(34)27(20)21-8-10-22(33)11-9-21)35-32(43-19-24-6-4-14-38(24)2)30-31(25)40(37-36-30)23-12-15-39(16-13-23)26(41)7-5-17-42-3/h5,7-11,18,23-24H,4,6,12-17,19H2,1-3H3/b7-5+
• InChIKey: NFRWNKMNCATMFW-FNORWQNLSA-N
• XLogP: 5.07
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one?

The IUPAC name of (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one (CID 167306414) is (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one?

The canonical SMILES for (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one is COC/C=C/C(=O)N1CCC(n2nnc3c(OCC4CCCN4C)nc4c(F)c(-c5ccc(F)cc5)c(C)cc4c32)CC1.

What is the InChIKey of (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one?

The InChIKey is NFRWNKMNCATMFW-FNORWQNLSA-N. The full InChI is InChI=1S/C32H36F2N6O3/c1-20-18-25-29(28(34)27(20)21-8-10-22(33)11-9-21)35-32(43-19-24-6-4-14-38(24)2)30-31(25)40(37-36-30)23-12-15-39(16-13-23)26(41)7-5-17-42-3/h5,7-11,18,23-24H,4,6,12-17,19H2,1-3H3/b7-5+.

What are the key properties of (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one?

(E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one has a molecular weight of 590.68 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[(1-methylpyrrolidin-2-yl)methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one is sourced from PubChem (CID 167306414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).