N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide

C24H22N4O3 — CID 42796893

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide
SMILESCc1cc(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc3ccccc3n2)nn1C
InChIInChI=1S/C24H22N4O3/c1-16-11-19(26-27(16)2)14-28(13-17-7-10-22-23(12-17)31-15-30-22)24(29)21-9-8-18-5-3-4-6-20(18)25-21/h3-12H,13-15H2,1-2H3
InChIKeyCXSKURNDQZELBR-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.85
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide (PubChem CID 42796893) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide
PubChem CID42796893
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide
SMILESCc1cc(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc3ccccc3n2)nn1C
InChIInChI=1S/C24H22N4O3/c1-16-11-19(26-27(16)2)14-28(13-17-7-10-22-23(12-17)31-15-30-22)24(29)21-9-8-18-5-3-4-6-20(18)25-21/h3-12H,13-15H2,1-2H3
InChIKeyCXSKURNDQZELBR-UHFFFAOYSA-N
XLogP3.85
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-methylsulfonylacetamide
CID 42793801
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylquinoline-2-carboxamide
CID 18190249
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]quinoline-2-carboxamide
CID 42796854
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-piperidin-1-ylpropanamide
CID 42791855
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
N-(1,3-benzodioxol-5-ylmethyl)-N,6-dimethylpyridine-2-carboxamide
CID 32773709
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
CID 4258209
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-(2-phenylethyl)imidazole-4-carboxamide
CID 42789416
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
CID 47335003
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-quinolin-2-ylsulfanylethanone
CID 2105571

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide (CID 42796893) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide is Cc1cc(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccc3ccccc3n2)nn1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide?
The InChIKey is CXSKURNDQZELBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16-11-19(26-27(16)2)14-28(13-17-7-10-22-23(12-17)31-15-30-22)24(29)21-9-8-18-5-3-4-6-20(18)25-21/h3-12H,13-15H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]quinoline-2-carboxamide is sourced from PubChem (CID 42796893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).