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

C28H38N4O2S — CID 118613634

IUPAC6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)s3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H38N4O2S/c1-20-7-8-28(35-20)25-18-23(29-21-9-14-31(2)15-10-21)22-17-26(33-3)27(19-24(22)30-25)34-16-6-13-32-11-4-5-12-32/h7-8,17-19,21H,4-6,9-16H2,1-3H3,(H,29,30)
InChIKeyYNEOJEHDXDSCBD-UHFFFAOYSA-N
MW494.71 g/mol
LogP5.65
Rot. Bonds9

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

6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (PubChem CID 118613634) has the molecular formula C28H38N4O2S and a molecular weight of 494.71 g/mol. Its IUPAC name is 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
PubChem CID118613634
Molecular FormulaC28H38N4O2S
Molecular Weight494.71 g/mol
Exact Mass494.27
IUPAC Name6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)s3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H38N4O2S/c1-20-7-8-28(35-20)25-18-23(29-21-9-14-31(2)15-10-21)22-17-26(33-3)27(19-24(22)30-25)34-16-6-13-32-11-4-5-12-32/h7-8,17-19,21H,4-6,9-16H2,1-3H3,(H,29,30)
InChIKeyYNEOJEHDXDSCBD-UHFFFAOYSA-N
XLogP5.65
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 55.65
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 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The IUPAC name of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (CID 118613634) is 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.
What is the SMILES notation for 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The canonical SMILES for 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)s3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The InChIKey is YNEOJEHDXDSCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2S/c1-20-7-8-28(35-20)25-18-23(29-21-9-14-31(2)15-10-21)22-17-26(33-3)27(19-24(22)30-25)34-16-6-13-32-11-4-5-12-32/h7-8,17-19,21H,4-6,9-16H2,1-3H3,(H,29,30).
What are the key properties of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine has a molecular weight of 494.71 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methylthiophen-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is sourced from PubChem (CID 118613634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).