6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one

C24H26NO3+ — CID 7732356

IUPAC6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one
SMILESCCc1cc(=O)oc2c(C)c3c(cc12)C[NH+]([C@@H]1CCCc2ccccc21)CO3
InChIInChI=1S/C24H25NO3/c1-3-16-12-22(26)28-24-15(2)23-18(11-20(16)24)13-25(14-27-23)21-10-6-8-17-7-4-5-9-19(17)21/h4-5,7,9,11-12,21H,3,6,8,10,13-14H2,1-2H3/p+1/t21-/m1/s1
InChIKeyYPDPONXPYQDVCG-OAQYLSRUSA-O
MW376.48 g/mol
LogP3.48
Rot. Bonds2

About 6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one

6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one (PubChem CID 7732356) has the molecular formula C24H26NO3+ and a molecular weight of 376.48 g/mol. Its IUPAC name is 6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one.

Molecular Properties

Compound Name6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one
PubChem CID7732356
Molecular FormulaC24H26NO3+
Molecular Weight376.48 g/mol
Exact Mass376.19
IUPAC Name6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one
SMILESCCc1cc(=O)oc2c(C)c3c(cc12)C[NH+]([C@@H]1CCCc2ccccc21)CO3
InChIInChI=1S/C24H25NO3/c1-3-16-12-22(26)28-24-15(2)23-18(11-20(16)24)13-25(14-27-23)21-10-6-8-17-7-4-5-9-19(17)21/h4-5,7,9,11-12,21H,3,6,8,10,13-14H2,1-2H3/p+1/t21-/m1/s1
InChIKeyYPDPONXPYQDVCG-OAQYLSRUSA-O
XLogP3.48
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260409
4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
CID 770819
1-(2-ethylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 23310853
6,7-dimethyl-4-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]chromen-2-one
CID 9260416
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-1-ium chloride
CID 139123998
6-ethyl-10-methyl-3-(1,3-thiazol-2-yl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4893084
7-methyl-10-[[(2S)-oxolan-2-yl]methyl]-2,3,4,9,10,11-hexahydro-1H-isochromeno[4,3-g][1,3]benzoxazin-10-ium-5-one
CID 7647856
6-chloro-3,4-dimethyl-9-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 7735553
1-(5-tert-butyl-2-ethylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 173407939
3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 2040721
10-methyl-3-[[(2S)-oxolan-2-yl]methyl]-6-phenyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 7679113
N-[(2-ethylphenyl)methyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 64681155

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one?
The IUPAC name of 6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one (CID 7732356) is 6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one.
What is the SMILES notation for 6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one?
The canonical SMILES for 6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one is CCc1cc(=O)oc2c(C)c3c(cc12)C[NH+]([C@@H]1CCCc2ccccc21)CO3.
What is the InChIKey of 6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one?
The InChIKey is YPDPONXPYQDVCG-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H25NO3/c1-3-16-12-22(26)28-24-15(2)23-18(11-20(16)24)13-25(14-27-23)21-10-6-8-17-7-4-5-9-19(17)21/h4-5,7,9,11-12,21H,3,6,8,10,13-14H2,1-2H3/p+1/t21-/m1/s1.
What are the key properties of 6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one?
6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one has a molecular weight of 376.48 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-10-methyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-8-one is sourced from PubChem (CID 7732356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).