N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide

C25H25N3O4 — CID 126466969

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc(CN2CCc3ccccc3C2)[nH]c1=O
InChIInChI=1S/C25H25N3O4/c29-24(26-13-20-16-31-22-7-3-4-8-23(22)32-20)21-10-9-19(27-25(21)30)15-28-12-11-17-5-1-2-6-18(17)14-28/h1-10,20H,11-16H2,(H,26,29)(H,27,30)
InChIKeySUTLPHWQRQZECA-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.50
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 126466969) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
PubChem CID126466969
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)c1ccc(CN2CCc3ccccc3C2)[nH]c1=O
InChIInChI=1S/C25H25N3O4/c29-24(26-13-20-16-31-22-7-3-4-8-23(22)32-20)21-10-9-19(27-25(21)30)15-28-12-11-17-5-1-2-6-18(17)14-28/h1-10,20H,11-16H2,(H,26,29)(H,27,30)
InChIKeySUTLPHWQRQZECA-UHFFFAOYSA-N
XLogP2.50
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55340973
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)acetamide
CID 95297981
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 40819163
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 40620788
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111829939
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111270102
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 87012320
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 41152863

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide (CID 126466969) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide is O=C(NCC1COc2ccccc2O1)c1ccc(CN2CCc3ccccc3C2)[nH]c1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is SUTLPHWQRQZECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c29-24(26-13-20-16-31-22-7-3-4-8-23(22)32-20)21-10-9-19(27-25(21)30)15-28-12-11-17-5-1-2-6-18(17)14-28/h1-10,20H,11-16H2,(H,26,29)(H,27,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 126466969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).