6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine

C25H30F3N3O3 — CID 118613725

IUPAC6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine
SMILESCOc1cc2c(NCCC(F)(F)F)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H30F3N3O3/c1-17-6-7-22(34-17)21-15-19(29-9-8-25(26,27)28)18-14-23(32-2)24(16-20(18)30-21)33-13-5-12-31-10-3-4-11-31/h6-7,14-16H,3-5,8-13H2,1-2H3,(H,29,30)
InChIKeyWGLDJRWXKBGEHT-UHFFFAOYSA-N
MW477.53 g/mol
LogP6.04
Rot. Bonds10

About 6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine

6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine (PubChem CID 118613725) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine.

Molecular Properties

Compound Name6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine
PubChem CID118613725
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC Name6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine
SMILESCOc1cc2c(NCCC(F)(F)F)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H30F3N3O3/c1-17-6-7-22(34-17)21-15-19(29-9-8-25(26,27)28)18-14-23(32-2)24(16-20(18)30-21)33-13-5-12-31-10-3-4-11-31/h6-7,14-16H,3-5,8-13H2,1-2H3,(H,29,30)
InChIKeyWGLDJRWXKBGEHT-UHFFFAOYSA-N
XLogP6.04
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine?
The IUPAC name of 6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine (CID 118613725) is 6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine.
What is the SMILES notation for 6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine?
The canonical SMILES for 6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine is COc1cc2c(NCCC(F)(F)F)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine?
The InChIKey is WGLDJRWXKBGEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-17-6-7-22(34-17)21-15-19(29-9-8-25(26,27)28)18-14-23(32-2)24(16-20(18)30-21)33-13-5-12-31-10-3-4-11-31/h6-7,14-16H,3-5,8-13H2,1-2H3,(H,29,30).
What are the key properties of 6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine?
6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine has a molecular weight of 477.53 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)-N-(3,3,3-trifluoropropyl)quinolin-4-amine is sourced from PubChem (CID 118613725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).