4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one

C20H25NO3 — CID 11940440

IUPAC4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN3CC[C@@H]4CCCC[C@@H]4C3)cc(=O)oc12
InChIInChI=1S/C20H25NO3/c1-13-18(22)7-6-17-16(10-19(23)24-20(13)17)12-21-9-8-14-4-2-3-5-15(14)11-21/h6-7,10,14-15,22H,2-5,8-9,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyDDJLMCVMWUGTNE-LSDHHAIUSA-N
MW327.42 g/mol
LogP3.82
Rot. Bonds2

About 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one

4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 11940440) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID11940440
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN3CC[C@@H]4CCCC[C@@H]4C3)cc(=O)oc12
InChIInChI=1S/C20H25NO3/c1-13-18(22)7-6-17-16(10-19(23)24-20(13)17)12-21-9-8-14-4-2-3-5-15(14)11-21/h6-7,10,14-15,22H,2-5,8-9,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyDDJLMCVMWUGTNE-LSDHHAIUSA-N
XLogP3.82
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one with MolForge

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Related Compounds

4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
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CID 11940249
4-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
CID 31270944
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
N,N-diethyl-4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]piperazine-1-sulfonamide
CID 55498462
(2R)-1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34930198
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium
CID 9256644
(1S,9S)-11-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42648621
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
7-hydroxy-8-methyl-4-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
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7-hydroxy-8-methyl-4-[[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 94819631

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 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) is 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CN3CC[C@@H]4CCCC[C@@H]4C3)cc(=O)oc12.
What is the InChIKey of 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is DDJLMCVMWUGTNE-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13-18(22)7-6-17-16(10-19(23)24-20(13)17)12-21-9-8-14-4-2-3-5-15(14)11-21/h6-7,10,14-15,22H,2-5,8-9,11-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one?
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 327.42 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 11940440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).