4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one

C21H28NO2+ — CID 11940283

IUPAC4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(C[NH+]3CC[C@@H]4CCCC[C@@H]4C3)cc(=O)oc2c1C
InChIInChI=1S/C21H27NO2/c1-14-7-8-19-18(11-20(23)24-21(19)15(14)2)13-22-10-9-16-5-3-4-6-17(16)12-22/h7-8,11,16-17H,3-6,9-10,12-13H2,1-2H3/p+1/t16-,17+/m0/s1
InChIKeyIKFSILNWZTYMEW-DLBZAZTESA-O
MW326.46 g/mol
LogP3.00
Rot. Bonds2

About 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one

4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 11940283) has the molecular formula C21H28NO2+ and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one
PubChem CID11940283
Molecular FormulaC21H28NO2+
Molecular Weight326.46 g/mol
Exact Mass326.21
IUPAC Name4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(C[NH+]3CC[C@@H]4CCCC[C@@H]4C3)cc(=O)oc2c1C
InChIInChI=1S/C21H27NO2/c1-14-7-8-19-18(11-20(23)24-21(19)15(14)2)13-22-10-9-16-5-3-4-6-17(16)12-22/h7-8,11,16-17H,3-6,9-10,12-13H2,1-2H3/p+1/t16-,17+/m0/s1
InChIKeyIKFSILNWZTYMEW-DLBZAZTESA-O
XLogP3.00
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one with MolForge

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Related Compounds

4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2437872
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9256336
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2045079
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
7,8-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
CID 3924084
7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
CID 2690568
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 11940440
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906752
N-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]oxolane-2-carboxamide
CID 110275082
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260409

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one (CID 11940283) is 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(C[NH+]3CC[C@@H]4CCCC[C@@H]4C3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is IKFSILNWZTYMEW-DLBZAZTESA-O. The full InChI is InChI=1S/C21H27NO2/c1-14-7-8-19-18(11-20(23)24-21(19)15(14)2)13-22-10-9-16-5-3-4-6-17(16)12-22/h7-8,11,16-17H,3-6,9-10,12-13H2,1-2H3/p+1/t16-,17+/m0/s1.
What are the key properties of 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one?
4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 326.46 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 11940283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).