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

C27H38N6O2 — CID 118613633

IUPAC6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(-c3ccn(C)n3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C27H38N6O2/c1-31-13-7-20(8-14-31)28-23-18-25(22-9-15-32(2)30-22)29-24-19-27(26(34-3)17-21(23)24)35-16-6-12-33-10-4-5-11-33/h9,15,17-20H,4-8,10-14,16H2,1-3H3,(H,28,29)
InChIKeyPZPUORZZMLOXMT-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.01
Rot. Bonds9

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

6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (PubChem CID 118613633) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
PubChem CID118613633
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(-c3ccn(C)n3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C27H38N6O2/c1-31-13-7-20(8-14-31)28-23-18-25(22-9-15-32(2)30-22)29-24-19-27(26(34-3)17-21(23)24)35-16-6-12-33-10-4-5-11-33/h9,15,17-20H,4-8,10-14,16H2,1-3H3,(H,28,29)
InChIKeyPZPUORZZMLOXMT-UHFFFAOYSA-N
XLogP4.01
TPSA67.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The IUPAC name of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (CID 118613633) is 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.
What is the SMILES notation for 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The canonical SMILES for 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is COc1cc2c(NC3CCN(C)CC3)cc(-c3ccn(C)n3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The InChIKey is PZPUORZZMLOXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-31-13-7-20(8-14-31)28-23-18-25(22-9-15-32(2)30-22)29-24-19-27(26(34-3)17-21(23)24)35-16-6-12-33-10-4-5-11-33/h9,15,17-20H,4-8,10-14,16H2,1-3H3,(H,28,29).
What are the key properties of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine has a molecular weight of 478.64 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is sourced from PubChem (CID 118613633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).