3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one

C29H30FN5O3 — CID 89018144

About 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one

3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one (PubChem CID 89018144) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one
• PubChem CID: 89018144
• Molecular Formula: C29H30FN5O3
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.23
• IUPAC Name: 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one
• SMILES: C=C/C(C)=C(\NC)c1cc(C)nc2c(OCc3c(F)cnc(OC)c3Cn3cccc(N)c3=O)cccc12
• InChI: InChI=1S/C29H30FN5O3/c1-6-17(2)26(32-4)20-13-18(3)34-27-19(20)9-7-11-25(27)38-16-22-21(28(37-5)33-14-23(22)30)15-35-12-8-10-24(31)29(35)36/h6-14,32H,1,15-16,31H2,2-5H3/b26-17-
• InChIKey: YPLMFPVUGRHFSI-ONUIUJJFSA-N
• XLogP: 4.59
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one?

The IUPAC name of 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one (CID 89018144) is 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one.

What is the SMILES notation for 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one?

The canonical SMILES for 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one is C=C/C(C)=C(\NC)c1cc(C)nc2c(OCc3c(F)cnc(OC)c3Cn3cccc(N)c3=O)cccc12.

What is the InChIKey of 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one?

The InChIKey is YPLMFPVUGRHFSI-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-6-17(2)26(32-4)20-13-18(3)34-27-19(20)9-7-11-25(27)38-16-22-21(28(37-5)33-14-23(22)30)15-35-12-8-10-24(31)29(35)36/h6-14,32H,1,15-16,31H2,2-5H3/b26-17-.

What are the key properties of 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one?

3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one has a molecular weight of 515.59 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[[5-fluoro-2-methoxy-4-[[2-methyl-4-[(1Z)-2-methyl-1-(methylamino)buta-1,3-dienyl]quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one is sourced from PubChem (CID 89018144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).