(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C19H21NO4 — CID 10065000

IUPAC(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1ccc2c(c1)CCN(C=O)[C@@H]2Cc1ccc(OC)c(O)c1
InChIInChI=1S/C19H21NO4/c1-23-15-4-5-16-14(11-15)7-8-20(12-21)17(16)9-13-3-6-19(24-2)18(22)10-13/h3-6,10-12,17,22H,7-9H2,1-2H3/t17-/m1/s1
InChIKeyPTXRBHLQGUWMEQ-QGZVFWFLSA-N
MW327.38 g/mol
LogP2.71
Rot. Bonds5

About (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 10065000) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID10065000
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOc1ccc2c(c1)CCN(C=O)[C@@H]2Cc1ccc(OC)c(O)c1
InChIInChI=1S/C19H21NO4/c1-23-15-4-5-16-14(11-15)7-8-20(12-21)17(16)9-13-3-6-19(24-2)18(22)10-13/h3-6,10-12,17,22H,7-9H2,1-2H3/t17-/m1/s1
InChIKeyPTXRBHLQGUWMEQ-QGZVFWFLSA-N
XLogP2.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde with MolForge

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Related Compounds

(1R)-1-[[4-[4-[[(1R)-2-formyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139479947
2-methoxy-5-[[(1S)-6-methoxy-2-[(2R)-2-methylbutyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
CID 70805538
2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol
CID 50917753
3-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 123548294
(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 163017135
1-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 18957041
5-[[(1S,2S)-2-(cyclopropylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]-2-methoxyphenol
CID 50917747
6-ethoxy-6-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,4,5,7,8-hexahydroisoquinoline-2-carbaldehyde
CID 143648619
[2-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate
CID 118001161
(1S)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 10031670
1-[[4-[2-hydroxy-5-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 78384735
4-[(2-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol
CID 23440916

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 10065000) is (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COc1ccc2c(c1)CCN(C=O)[C@@H]2Cc1ccc(OC)c(O)c1.
What is the InChIKey of (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is PTXRBHLQGUWMEQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-15-4-5-16-14(11-15)7-8-20(12-21)17(16)9-13-3-6-19(24-2)18(22)10-13/h3-6,10-12,17,22H,7-9H2,1-2H3/t17-/m1/s1.
What are the key properties of (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 327.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 10065000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).