N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H28N2O5 — CID 75280082

IUPACN-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOCC1CC(=O)NC2CC(NC(=O)C3Oc4ccccc4OC3C)CCC12
InChIInChI=1S/C21H28N2O5/c1-12-20(28-18-6-4-3-5-17(18)27-12)21(25)22-14-7-8-15-13(11-26-2)9-19(24)23-16(15)10-14/h3-6,12-16,20H,7-11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyXLICNOPNGOANGS-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.65
Rot. Bonds4

About N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 75280082) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID75280082
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC NameN-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOCC1CC(=O)NC2CC(NC(=O)C3Oc4ccccc4OC3C)CCC12
InChIInChI=1S/C21H28N2O5/c1-12-20(28-18-6-4-3-5-17(18)27-12)21(25)22-14-7-8-15-13(11-26-2)9-19(24)23-16(15)10-14/h3-6,12-16,20H,7-11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyXLICNOPNGOANGS-UHFFFAOYSA-N
XLogP1.65
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 75280082) is N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COCC1CC(=O)NC2CC(NC(=O)C3Oc4ccccc4OC3C)CCC12.
What is the InChIKey of N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XLICNOPNGOANGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-12-20(28-18-6-4-3-5-17(18)27-12)21(25)22-14-7-8-15-13(11-26-2)9-19(24)23-16(15)10-14/h3-6,12-16,20H,7-11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 388.46 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methoxymethyl)-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 75280082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).