2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide

C24H26N2O3 — CID 46098215

IUPAC2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
SMILESCCCC(CCC)NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C24H26N2O3/c1-3-7-17(8-4-2)25-24(27)19-14-21(26-20-10-6-5-9-18(19)20)16-11-12-22-23(13-16)29-15-28-22/h5-6,9-14,17H,3-4,7-8,15H2,1-2H3,(H,25,27)
InChIKeyMFGHJRRZXTUJPE-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.33
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide

2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide (PubChem CID 46098215) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
PubChem CID46098215
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
SMILESCCCC(CCC)NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C24H26N2O3/c1-3-7-17(8-4-2)25-24(27)19-14-21(26-20-10-6-5-9-18(19)20)16-11-12-22-23(13-16)29-15-28-22/h5-6,9-14,17H,3-4,7-8,15H2,1-2H3,(H,25,27)
InChIKeyMFGHJRRZXTUJPE-UHFFFAOYSA-N
XLogP5.33
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-hydroxypropan-2-yl)quinoline-4-carboxamide
CID 78856708
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
CID 3540757
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 3540981
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-methoxypropan-2-yl)quinoline-4-carboxamide
CID 51172531
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4286720
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3532105
2-(1,3-benzodioxol-5-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 4306900
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
CID 19715615
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4586470

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide (CID 46098215) is 2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide is CCCC(CCC)NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide?
The InChIKey is MFGHJRRZXTUJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-3-7-17(8-4-2)25-24(27)19-14-21(26-20-10-6-5-9-18(19)20)16-11-12-22-23(13-16)29-15-28-22/h5-6,9-14,17H,3-4,7-8,15H2,1-2H3,(H,25,27).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 46098215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).