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

C30H40N4O2 — CID 118613632

IUPAC6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(-c3ccccc3C)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C30H40N4O2/c1-22-9-4-5-10-24(22)26-20-27(31-23-11-16-33(2)17-12-23)25-19-29(35-3)30(21-28(25)32-26)36-18-8-15-34-13-6-7-14-34/h4-5,9-10,19-21,23H,6-8,11-18H2,1-3H3,(H,31,32)
InChIKeyZFYXXFFBVZGXLX-UHFFFAOYSA-N
MW488.68 g/mol
LogP5.59
Rot. Bonds9

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

6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (PubChem CID 118613632) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.

Molecular Properties

Compound Name6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
PubChem CID118613632
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(-c3ccccc3C)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C30H40N4O2/c1-22-9-4-5-10-24(22)26-20-27(31-23-11-16-33(2)17-12-23)25-19-29(35-3)30(21-28(25)32-26)36-18-8-15-34-13-6-7-14-34/h4-5,9-10,19-21,23H,6-8,11-18H2,1-3H3,(H,31,32)
InChIKeyZFYXXFFBVZGXLX-UHFFFAOYSA-N
XLogP5.59
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.59
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-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The IUPAC name of 6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (CID 118613632) is 6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.
What is the SMILES notation for 6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The canonical SMILES for 6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is COc1cc2c(NC3CCN(C)CC3)cc(-c3ccccc3C)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The InChIKey is ZFYXXFFBVZGXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-22-9-4-5-10-24(22)26-20-27(31-23-11-16-33(2)17-12-23)25-19-29(35-3)30(21-28(25)32-26)36-18-8-15-34-13-6-7-14-34/h4-5,9-10,19-21,23H,6-8,11-18H2,1-3H3,(H,31,32).
What are the key properties of 6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine has a molecular weight of 488.68 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is sourced from PubChem (CID 118613632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).