methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate

C30H32F3N3O5 — CID 67384245

About methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate

methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate (PubChem CID 67384245) has the molecular formula C30H32F3N3O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate
• PubChem CID: 67384245
• Molecular Formula: C30H32F3N3O5
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.23
• IUPAC Name: methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate
• SMILES: COC(=O)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc3c(cc12)OCCO3
• InChI: InChI=1S/C30H32F3N3O5/c1-38-29(37)27-22-16-25-26(41-14-13-40-25)17-24(22)34-28(19-3-2-4-20(15-19)30(31,32)33)23(27)18-35-7-5-21(6-8-35)36-9-11-39-12-10-36/h2-4,15-17,21H,5-14,18H2,1H3
• InChIKey: OQCARROVCSMSKF-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 73.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate?

The IUPAC name of methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate (CID 67384245) is methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate.

What is the SMILES notation for methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate?

The canonical SMILES for methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate is COC(=O)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc3c(cc12)OCCO3.

What is the InChIKey of methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate?

The InChIKey is OQCARROVCSMSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O5/c1-38-29(37)27-22-16-25-26(41-14-13-40-25)17-24(22)34-28(19-3-2-4-20(15-19)30(31,32)33)23(27)18-35-7-5-21(6-8-35)36-9-11-39-12-10-36/h2-4,15-17,21H,5-14,18H2,1H3.

What are the key properties of methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate?

methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate has a molecular weight of 571.60 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylate is sourced from PubChem (CID 67384245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).