7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C14H19NO3 — CID 155395845

IUPAC7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)C2C
InChIInChI=1S/C14H19NO3/c1-4-18-14-8-12-10(2)15(9-16)6-5-11(12)7-13(14)17-3/h7-10H,4-6H2,1-3H3
InChIKeyDTRLQYIJLPOKTJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.17
Rot. Bonds4

About 7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 155395845) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID155395845
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCCOc1cc2c(cc1OC)CCN(C=O)C2C
InChIInChI=1S/C14H19NO3/c1-4-18-14-8-12-10(2)15(9-16)6-5-11(12)7-13(14)17-3/h7-10H,4-6H2,1-3H3
InChIKeyDTRLQYIJLPOKTJ-UHFFFAOYSA-N
XLogP2.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.17
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
(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399457
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399363
(1S)-1-deuterio-1-(dideuteriomethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2-carbaldehyde
CID 102185791
(1R)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399500
(1S)-1-[2-(1-benzothiophen-2-yl)ethyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399509
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
7-ethoxy-1-[(1H-indol-3-ylamino)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384943
7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399434
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 155384960
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 155395845) is 7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CCOc1cc2c(cc1OC)CCN(C=O)C2C.
What is the InChIKey of 7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is DTRLQYIJLPOKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-18-14-8-12-10(2)15(9-16)6-5-11(12)7-13(14)17-3/h7-10H,4-6H2,1-3H3.
What are the key properties of 7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 249.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 155395845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).