1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one

C31H30FN5O2 — CID 91285478

About 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one

1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one (PubChem CID 91285478) has the molecular formula C31H30FN5O2 and a molecular weight of 523.61 g/mol. Its IUPAC name is 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one
• PubChem CID: 91285478
• Molecular Formula: C31H30FN5O2
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.24
• IUPAC Name: 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one
• SMILES: CCc1ncc(F)c(COc2cccc3c(-c4[nH]ccc4C)cc(C)nc23)c1Cn1cccc(/C=N/C)c1=O
• InChI: InChI=1S/C31H30FN5O2/c1-5-27-24(17-37-13-7-8-21(15-33-4)31(37)38)25(26(32)16-35-27)18-39-28-10-6-9-22-23(14-20(3)36-30(22)28)29-19(2)11-12-34-29/h6-16,34H,5,17-18H2,1-4H3/b33-15+
• InChIKey: NTPSEFZRIRXAQR-ROPCREHHSA-N
• XLogP: 5.78
• TPSA: 85.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one?

The IUPAC name of 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one (CID 91285478) is 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one.

What is the SMILES notation for 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one?

The canonical SMILES for 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one is CCc1ncc(F)c(COc2cccc3c(-c4[nH]ccc4C)cc(C)nc23)c1Cn1cccc(/C=N/C)c1=O.

What is the InChIKey of 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one?

The InChIKey is NTPSEFZRIRXAQR-ROPCREHHSA-N. The full InChI is InChI=1S/C31H30FN5O2/c1-5-27-24(17-37-13-7-8-21(15-33-4)31(37)38)25(26(32)16-35-27)18-39-28-10-6-9-22-23(14-20(3)36-30(22)28)29-19(2)11-12-34-29/h6-16,34H,5,17-18H2,1-4H3/b33-15+.

What are the key properties of 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one?

1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one has a molecular weight of 523.61 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-ethyl-5-fluoro-4-[[2-methyl-4-(3-methyl-1H-pyrrol-2-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3-(methyliminomethyl)pyridin-2-one is sourced from PubChem (CID 91285478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).