8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol

C37H39N2O7+ — CID 639560

IUPAC8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol
SMILESCOc1ccc(CO)cc1Oc1ccc(C[C@H]2c3cc(Oc4c(O)c(OC)cc5cc[n+](C)cc45)c(OC)cc3CCN2C)cc1
InChIInChI=1S/C37H38N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h6-12,14,17-21,30,40H,13,15-16,22H2,1-5H3/p+1/t30-/m0/s1
InChIKeyUAVZCUQPBFEPKC-PMERELPUSA-O
MW623.73 g/mol
LogP6.24
Rot. Bonds10

About 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol

8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol (PubChem CID 639560) has the molecular formula C37H39N2O7+ and a molecular weight of 623.73 g/mol. Its IUPAC name is 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol.

Molecular Properties

Compound Name8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol
PubChem CID639560
Molecular FormulaC37H39N2O7+
Molecular Weight623.73 g/mol
Exact Mass623.28
IUPAC Name8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol
SMILESCOc1ccc(CO)cc1Oc1ccc(C[C@H]2c3cc(Oc4c(O)c(OC)cc5cc[n+](C)cc45)c(OC)cc3CCN2C)cc1
InChIInChI=1S/C37H38N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h6-12,14,17-21,30,40H,13,15-16,22H2,1-5H3/p+1/t30-/m0/s1
InChIKeyUAVZCUQPBFEPKC-PMERELPUSA-O
XLogP6.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol with MolForge

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Related Compounds

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(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1R)-1-hydroxy-1-pyridin-4-ylethyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 90306863
(+)-Cycleatjehenine
CID 44559029
Dehydrodiscretine
CID 155189
Demethyleneberberine
CID 363209
Isoquinolinium, 1-((4-methoxyphenyl)methyl)-2-methyl-5,6,7-trimethoxy-, iodide
CID 199654
Dehydroscoulerine
CID 14191590

Frequently Asked Questions

What is the IUPAC name of 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol?
The IUPAC name of 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol (CID 639560) is 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol.
What is the SMILES notation for 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol?
The canonical SMILES for 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol is COc1ccc(CO)cc1Oc1ccc(C[C@H]2c3cc(Oc4c(O)c(OC)cc5cc[n+](C)cc45)c(OC)cc3CCN2C)cc1.
What is the InChIKey of 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol?
The InChIKey is UAVZCUQPBFEPKC-PMERELPUSA-O. The full InChI is InChI=1S/C37H38N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h6-12,14,17-21,30,40H,13,15-16,22H2,1-5H3/p+1/t30-/m0/s1.
What are the key properties of 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol?
8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol has a molecular weight of 623.73 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol is sourced from PubChem (CID 639560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).