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

C28H39N5O2 — CID 118613639

IUPAC6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)[nH]3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H39N5O2/c1-20-7-8-23(29-20)26-18-24(30-21-9-14-32(2)15-10-21)22-17-27(34-3)28(19-25(22)31-26)35-16-6-13-33-11-4-5-12-33/h7-8,17-19,21,29H,4-6,9-16H2,1-3H3,(H,30,31)
InChIKeyWOXWYMQYSSZYNQ-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.92
Rot. Bonds9

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

6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (PubChem CID 118613639) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
PubChem CID118613639
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC Name6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)[nH]3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H39N5O2/c1-20-7-8-23(29-20)26-18-24(30-21-9-14-32(2)15-10-21)22-17-27(34-3)28(19-25(22)31-26)35-16-6-13-33-11-4-5-12-33/h7-8,17-19,21,29H,4-6,9-16H2,1-3H3,(H,30,31)
InChIKeyWOXWYMQYSSZYNQ-UHFFFAOYSA-N
XLogP4.92
TPSA65.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.92
H-Bond Donors ≤ 52
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-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The IUPAC name of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (CID 118613639) is 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-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-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The canonical SMILES for 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)[nH]3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The InChIKey is WOXWYMQYSSZYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-20-7-8-23(29-20)26-18-24(30-21-9-14-32(2)15-10-21)22-17-27(34-3)28(19-25(22)31-26)35-16-6-13-33-11-4-5-12-33/h7-8,17-19,21,29H,4-6,9-16H2,1-3H3,(H,30,31).
What are the key properties of 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine has a molecular weight of 477.65 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(1-methylpiperidin-4-yl)-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is sourced from PubChem (CID 118613639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).