2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine

C30H42N4O3 — CID 129085365

IUPAC2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine
SMILESCCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCCC4)cc3n2)o1
InChIInChI=1S/C30H42N4O3/c1-4-23-9-10-28(37-23)27-20-25(31-22-11-16-33(2)17-12-22)24-19-29(35-3)30(21-26(24)32-27)36-18-8-15-34-13-6-5-7-14-34/h9-10,19-22H,4-8,11-18H2,1-3H3,(H,31,32)
InChIKeyHXTSAISPABOHHN-UHFFFAOYSA-N
MW506.69 g/mol
LogP5.83
Rot. Bonds10

About 2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine

2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine (PubChem CID 129085365) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine.

Molecular Properties

Compound Name2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine
PubChem CID129085365
Molecular FormulaC30H42N4O3
Molecular Weight506.69 g/mol
Exact Mass506.33
IUPAC Name2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine
SMILESCCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCCC4)cc3n2)o1
InChIInChI=1S/C30H42N4O3/c1-4-23-9-10-28(37-23)27-20-25(31-22-11-16-33(2)17-12-22)24-19-29(35-3)30(21-26(24)32-27)36-18-8-15-34-13-6-5-7-14-34/h9-10,19-22H,4-8,11-18H2,1-3H3,(H,31,32)
InChIKeyHXTSAISPABOHHN-UHFFFAOYSA-N
XLogP5.83
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine?
The IUPAC name of 2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine (CID 129085365) is 2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine.
What is the SMILES notation for 2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine?
The canonical SMILES for 2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine is CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCCCC4)cc3n2)o1.
What is the InChIKey of 2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine?
The InChIKey is HXTSAISPABOHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-4-23-9-10-28(37-23)27-20-25(31-22-11-16-33(2)17-12-22)24-19-29(35-3)30(21-26(24)32-27)36-18-8-15-34-13-6-5-7-14-34/h9-10,19-22H,4-8,11-18H2,1-3H3,(H,31,32).
What are the key properties of 2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine?
2-(5-ethylfuran-2-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine has a molecular weight of 506.69 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 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-(1-methylpiperidin-4-yl)-7-(3-piperidin-1-ylpropoxy)quinolin-4-amine is sourced from PubChem (CID 129085365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).