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

C38H39F3N4O4 — CID 67384006

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

8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide (PubChem CID 67384006) has the molecular formula C38H39F3N4O4 and a molecular weight of 672.75 g/mol. Its IUPAC name is 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide
• PubChem CID: 67384006
• Molecular Formula: C38H39F3N4O4
• Molecular Weight: 672.75 g/mol
• Exact Mass: 672.29
• IUPAC Name: 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide
• SMILES: O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc3c(cc12)OCCO3
• InChI: InChI=1S/C38H39F3N4O4/c39-38(40,41)27-8-4-5-25(21-27)35-30(24-44-13-9-28(10-14-44)45-15-17-47-18-16-45)34(29-22-32-33(23-31(29)42-35)49-20-19-48-32)36(46)43-37(11-12-37)26-6-2-1-3-7-26/h1-8,21-23,28H,9-20,24H2,(H,43,46)
• InChIKey: OWZQYXHRJBXEQF-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.75
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide (CID 67384006) is 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide.

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

The canonical SMILES for 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide is O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc3c(cc12)OCCO3.

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

The InChIKey is OWZQYXHRJBXEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N4O4/c39-38(40,41)27-8-4-5-25(21-27)35-30(24-44-13-9-28(10-14-44)45-15-17-47-18-16-45)34(29-22-32-33(23-31(29)42-35)49-20-19-48-32)36(46)43-37(11-12-37)26-6-2-1-3-7-26/h1-8,21-23,28H,9-20,24H2,(H,43,46).

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

8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide has a molecular weight of 672.75 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxamide is sourced from PubChem (CID 67384006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).