ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate

C26H30F3N3O3 — CID 118902629

About ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate

ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate (PubChem CID 118902629) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
• PubChem CID: 118902629
• Molecular Formula: C26H30F3N3O3
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.22
• IUPAC Name: ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
• SMILES: CCOC(=O)c1cc(C2=CCC(C)CC2)c2c(n1)CN(C(c1ccnc(OC)c1)C(F)(F)F)CC2
• InChI: InChI=1S/C26H30F3N3O3/c1-4-35-25(33)21-14-20(17-7-5-16(2)6-8-17)19-10-12-32(15-22(19)31-21)24(26(27,28)29)18-9-11-30-23(13-18)34-3/h7,9,11,13-14,16,24H,4-6,8,10,12,15H2,1-3H3
• InChIKey: RPOAVWCPOCODPW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?

The IUPAC name of ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate (CID 118902629) is ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate.

What is the SMILES notation for ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?

The canonical SMILES for ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate is CCOC(=O)c1cc(C2=CCC(C)CC2)c2c(n1)CN(C(c1ccnc(OC)c1)C(F)(F)F)CC2.

What is the InChIKey of ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?

The InChIKey is RPOAVWCPOCODPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-4-35-25(33)21-14-20(17-7-5-16(2)6-8-17)19-10-12-32(15-22(19)31-21)24(26(27,28)29)18-9-11-30-23(13-18)34-3/h7,9,11,13-14,16,24H,4-6,8,10,12,15H2,1-3H3.

What are the key properties of ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?

ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-methylcyclohexen-1-yl)-7-[2,2,2-trifluoro-1-(2-methoxy-4-pyridinyl)ethyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 118902629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).