5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol

C23H30NO3+ — CID 50917747

IUPAC5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc2c(c1)CC[N@@+](C)(CC1CC1)[C@H]2Cc1ccc(OC)c(O)c1
InChIInChI=1S/C23H29NO3/c1-24(15-16-4-5-16)11-10-18-14-19(26-2)7-8-20(18)21(24)12-17-6-9-23(27-3)22(25)13-17/h6-9,13-14,16,21H,4-5,10-12,15H2,1-3H3/p+1/t21-,24-/m0/s1
InChIKeyHAFCVGPNCZWASF-URXFXBBRSA-O
MW368.50 g/mol
LogP4.11
Rot. Bonds6

About 5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol

5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol (PubChem CID 50917747) has the molecular formula C23H30NO3+ and a molecular weight of 368.50 g/mol. Its IUPAC name is 5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol
PubChem CID50917747
Molecular FormulaC23H30NO3+
Molecular Weight368.50 g/mol
Exact Mass368.22
IUPAC Name5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc2c(c1)CC[N@@+](C)(CC1CC1)[C@H]2Cc1ccc(OC)c(O)c1
InChIInChI=1S/C23H29NO3/c1-24(15-16-4-5-16)11-10-18-14-19(26-2)7-8-20(18)21(24)12-17-6-9-23(27-3)22(25)13-17/h6-9,13-14,16,21H,4-5,10-12,15H2,1-3H3/p+1/t21-,24-/m0/s1
InChIKeyHAFCVGPNCZWASF-URXFXBBRSA-O
XLogP4.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol with MolForge

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Related Compounds

2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol
CID 50917753
5-(cyclopropylmethyl)-2-methoxyphenol
CID 115015182
(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10065000
5-[[(1R,2S)-2-(cyclopropylmethyl)-6-(hydroxymethyl)-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-(hydroxymethyl)phenol;5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol;5-[[(1S,2R)-2-(cyclopropylmethyl)-6-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol
CID 158234791
2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenol;2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol
CID 158156026
5-[[(5R)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]methyl]-2-methoxyphenol
CID 163008475
2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
CID 70805538
1-[(3,4-dimethoxyphenyl)methyl]-2-[10-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]decyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 18619
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
CID 155886741
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 126959826
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 165428981
1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone
CID 175861655

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol (CID 50917747) is 5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol is COc1ccc2c(c1)CC[N@@+](C)(CC1CC1)[C@H]2Cc1ccc(OC)c(O)c1.
What is the InChIKey of 5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol?
The InChIKey is HAFCVGPNCZWASF-URXFXBBRSA-O. The full InChI is InChI=1S/C23H29NO3/c1-24(15-16-4-5-16)11-10-18-14-19(26-2)7-8-20(18)21(24)12-17-6-9-23(27-3)22(25)13-17/h6-9,13-14,16,21H,4-5,10-12,15H2,1-3H3/p+1/t21-,24-/m0/s1.
What are the key properties of 5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol?
5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol has a molecular weight of 368.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 50917747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).