1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one

C27H33N3O2 — CID 10388048

IUPAC1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCCN3CCCC3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C27H33N3O2/c1-3-10-24(31)22-19-28-27-21(26(22)29-23-13-5-4-11-20(23)2)12-8-14-25(27)32-18-9-17-30-15-6-7-16-30/h4-5,8,11-14,19H,3,6-7,9-10,15-18H2,1-2H3,(H,28,29)
InChIKeyLLNKTFVPLFIAIU-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.13
Rot. Bonds10

About 1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one

1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one (PubChem CID 10388048) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one
PubChem CID10388048
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2c(OCCCN3CCCC3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C27H33N3O2/c1-3-10-24(31)22-19-28-27-21(26(22)29-23-13-5-4-11-20(23)2)12-8-14-25(27)32-18-9-17-30-15-6-7-16-30/h4-5,8,11-14,19H,3,6-7,9-10,15-18H2,1-2H3,(H,28,29)
InChIKeyLLNKTFVPLFIAIU-UHFFFAOYSA-N
XLogP6.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one (CID 10388048) is 1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2c(OCCCN3CCCC3)cccc2c1Nc1ccccc1C.
What is the InChIKey of 1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one?
The InChIKey is LLNKTFVPLFIAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-3-10-24(31)22-19-28-27-21(26(22)29-23-13-5-4-11-20(23)2)12-8-14-25(27)32-18-9-17-30-15-6-7-16-30/h4-5,8,11-14,19H,3,6-7,9-10,15-18H2,1-2H3,(H,28,29).
What are the key properties of 1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one?
1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one has a molecular weight of 431.58 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylanilino)-8-(3-pyrrolidin-1-ylpropoxy)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 10388048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).