N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide

C26H21N3O4 — CID 32637632

IUPACN-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
SMILESNC(=O)c1cccc(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c1
InChIInChI=1S/C26H21N3O4/c27-25(30)18-5-3-4-16(12-18)15-28-26(31)20-14-22(29-21-7-2-1-6-19(20)21)17-8-9-23-24(13-17)33-11-10-32-23/h1-9,12-14H,10-11,15H2,(H2,27,30)(H,28,31)
InChIKeyAUJHIMPZPCGQRS-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.70
Rot. Bonds5

About N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide

N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide (PubChem CID 32637632) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
PubChem CID32637632
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC NameN-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
SMILESNC(=O)c1cccc(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c1
InChIInChI=1S/C26H21N3O4/c27-25(30)18-5-3-4-16(12-18)15-28-26(31)20-14-22(29-21-7-2-1-6-19(20)21)17-8-9-23-24(13-17)33-11-10-32-23/h1-9,12-14H,10-11,15H2,(H2,27,30)(H,28,31)
InChIKeyAUJHIMPZPCGQRS-UHFFFAOYSA-N
XLogP3.70
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-carbamoylphenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 32636581
N-[(3-carbamoylphenyl)methyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 32636575
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
CID 3540757
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3532105
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4286720
2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carbonyl chloride
CID 46779784
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
CID 19715615
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-hydroxypropan-2-yl)quinoline-4-carboxamide
CID 78856708
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 17372199
N-(2-amino-1-cyclopropylethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
CID 119615610
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 3540981

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
The IUPAC name of N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide (CID 32637632) is N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide is NC(=O)c1cccc(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c1.
What is the InChIKey of N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
The InChIKey is AUJHIMPZPCGQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c27-25(30)18-5-3-4-16(12-18)15-28-26(31)20-14-22(29-21-7-2-1-6-19(20)21)17-8-9-23-24(13-17)33-11-10-32-23/h1-9,12-14H,10-11,15H2,(H2,27,30)(H,28,31).
What are the key properties of N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide?
N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide is sourced from PubChem (CID 32637632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).