N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H19N5O4 — CID 108747519

IUPACN-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)C3COc4ccccc4O3)nc12
InChIInChI=1S/C24H19N5O4/c1-14-10-21(27-22-16(14)6-5-9-19(22)31-2)29-23(15(11-25)12-26-29)28-24(30)20-13-32-17-7-3-4-8-18(17)33-20/h3-10,12,20H,13H2,1-2H3,(H,28,30)
InChIKeyYCIDCRPTYWBCHF-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.39
Rot. Bonds4

About N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 108747519) has the molecular formula C24H19N5O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID108747519
Molecular FormulaC24H19N5O4
Molecular Weight441.45 g/mol
Exact Mass441.14
IUPAC NameN-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)C3COc4ccccc4O3)nc12
InChIInChI=1S/C24H19N5O4/c1-14-10-21(27-22-16(14)6-5-9-19(22)31-2)29-23(15(11-25)12-26-29)28-24(30)20-13-32-17-7-3-4-8-18(17)33-20/h3-10,12,20H,13H2,1-2H3,(H,28,30)
InChIKeyYCIDCRPTYWBCHF-UHFFFAOYSA-N
XLogP3.39
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747056
2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate
CID 108747474
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108747495
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108747482
N-[4-[[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]sulfamoyl]phenyl]acetamide
CID 108784040
5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779323
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108769465
2-(4-acetamidophenyl)-N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108747345
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-6-fluoro-2-methylquinoline-4-carboxamide
CID 108802597
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108746795
(3S)-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7192367
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 108747519) is N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cccc2c(C)cc(-n3ncc(C#N)c3NC(=O)C3COc4ccccc4O3)nc12.
What is the InChIKey of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YCIDCRPTYWBCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4/c1-14-10-21(27-22-16(14)6-5-9-19(22)31-2)29-23(15(11-25)12-26-29)28-24(30)20-13-32-17-7-3-4-8-18(17)33-20/h3-10,12,20H,13H2,1-2H3,(H,28,30).
What are the key properties of N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 441.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 108747519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).