2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide

C24H25N3O4 — CID 2930838

IUPAC2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C24H25N3O4/c28-24(25-8-3-9-27-10-12-29-13-11-27)19-15-21(26-20-5-2-1-4-18(19)20)17-6-7-22-23(14-17)31-16-30-22/h1-2,4-7,14-15H,3,8-13,16H2,(H,25,28)
InChIKeyIGETXHVQNNWAQB-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.08
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide

2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide (PubChem CID 2930838) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
PubChem CID2930838
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C24H25N3O4/c28-24(25-8-3-9-27-10-12-29-13-11-27)19-15-21(26-20-5-2-1-4-18(19)20)17-6-7-22-23(14-17)31-16-30-22/h1-2,4-7,14-15H,3,8-13,16H2,(H,25,28)
InChIKeyIGETXHVQNNWAQB-UHFFFAOYSA-N
XLogP3.08
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.08
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 2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide (CID 2930838) is 2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide is O=C(NCCCN1CCOCC1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide?
The InChIKey is IGETXHVQNNWAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-24(25-8-3-9-27-10-12-29-13-11-27)19-15-21(26-20-5-2-1-4-18(19)20)17-6-7-22-23(14-17)31-16-30-22/h1-2,4-7,14-15H,3,8-13,16H2,(H,25,28).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide is sourced from PubChem (CID 2930838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).