(1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde

C13H17NO3 — CID 102185791

IUPAC(1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde
SMILES[2H]C([2H])[C@@]1([2H])c2cc(OC)c(OC)cc2CCN1C=O
InChIInChI=1S/C13H17NO3/c1-9-11-7-13(17-3)12(16-2)6-10(11)4-5-14(9)8-15/h6-9H,4-5H2,1-3H3/t9-/m0/s1/i1D2,9D
InChIKeyNNLNOAGROPOFBE-JDZHOKFWSA-N
MW238.30 g/mol
LogP1.78
Rot. Bonds4

About (1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde

(1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde (PubChem CID 102185791) has the molecular formula C13H17NO3 and a molecular weight of 238.30 g/mol. Its IUPAC name is (1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde
PubChem CID102185791
Molecular FormulaC13H17NO3
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name(1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde
SMILES[2H]C([2H])[C@@]1([2H])c2cc(OC)c(OC)cc2CCN1C=O
InChIInChI=1S/C13H17NO3/c1-9-11-7-13(17-3)12(16-2)6-10(11)4-5-14(9)8-15/h6-9H,4-5H2,1-3H3/t9-/m0/s1/i1D2,9D
InChIKeyNNLNOAGROPOFBE-JDZHOKFWSA-N
XLogP1.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(deuteriomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 102185790
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806
1-(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 89052837
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384937
(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
CID 11793456
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182

Frequently Asked Questions

What is the IUPAC name of (1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde?
The IUPAC name of (1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde (CID 102185791) is (1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde.
What is the SMILES notation for (1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde?
The canonical SMILES for (1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde is [2H]C([2H])[C@@]1([2H])c2cc(OC)c(OC)cc2CCN1C=O.
What is the InChIKey of (1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde?
The InChIKey is NNLNOAGROPOFBE-JDZHOKFWSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-11-7-13(17-3)12(16-2)6-10(11)4-5-14(9)8-15/h6-9H,4-5H2,1-3H3/t9-/m0/s1/i1D2,9D.
What are the key properties of (1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde?
(1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde has a molecular weight of 238.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde is sourced from PubChem (CID 102185791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).