2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine

C31H44N4O3 — CID 138601774

IUPAC2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine
SMILESCCc1ccc(-c2cc(N(C)CC3CCN(C)CC3)c3cc(OC)c(OCC4CCN(C)CC4)cc3n2)o1
InChIInChI=1S/C31H44N4O3/c1-6-24-7-8-29(38-24)27-18-28(35(4)20-22-9-13-33(2)14-10-22)25-17-30(36-5)31(19-26(25)32-27)37-21-23-11-15-34(3)16-12-23/h7-8,17-19,22-23H,6,9-16,20-21H2,1-5H3
InChIKeyDBHKNJSMWJEZRM-UHFFFAOYSA-N
MW520.72 g/mol
LogP5.56
Rot. Bonds9

About 2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine

2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine (PubChem CID 138601774) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine.

Molecular Properties

Compound Name2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine
PubChem CID138601774
Molecular FormulaC31H44N4O3
Molecular Weight520.72 g/mol
Exact Mass520.34
IUPAC Name2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine
SMILESCCc1ccc(-c2cc(N(C)CC3CCN(C)CC3)c3cc(OC)c(OCC4CCN(C)CC4)cc3n2)o1
InChIInChI=1S/C31H44N4O3/c1-6-24-7-8-29(38-24)27-18-28(35(4)20-22-9-13-33(2)14-10-22)25-17-30(36-5)31(19-26(25)32-27)37-21-23-11-15-34(3)16-12-23/h7-8,17-19,22-23H,6,9-16,20-21H2,1-5H3
InChIKeyDBHKNJSMWJEZRM-UHFFFAOYSA-N
XLogP5.56
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine?
The IUPAC name of 2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine (CID 138601774) is 2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine.
What is the SMILES notation for 2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine?
The canonical SMILES for 2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine is CCc1ccc(-c2cc(N(C)CC3CCN(C)CC3)c3cc(OC)c(OCC4CCN(C)CC4)cc3n2)o1.
What is the InChIKey of 2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine?
The InChIKey is DBHKNJSMWJEZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O3/c1-6-24-7-8-29(38-24)27-18-28(35(4)20-22-9-13-33(2)14-10-22)25-17-30(36-5)31(19-26(25)32-27)37-21-23-11-15-34(3)16-12-23/h7-8,17-19,22-23H,6,9-16,20-21H2,1-5H3.
What are the key properties of 2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine?
2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine has a molecular weight of 520.72 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylfuran-2-yl)-6-methoxy-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]-N-[(1-methylpiperidin-4-yl)methyl]quinolin-4-amine is sourced from PubChem (CID 138601774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).