2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde

C19H27NO4 — CID 75153778

IUPAC2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde
SMILESCOc1cc2c(cc1OC)C(CC=O)N(C(=O)CCC(C)C)CC2
InChIInChI=1S/C19H27NO4/c1-13(2)5-6-19(22)20-9-7-14-11-17(23-3)18(24-4)12-15(14)16(20)8-10-21/h10-13,16H,5-9H2,1-4H3
InChIKeyRGHBQPNGROMJMM-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.15
Rot. Bonds7

About 2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde

2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde (PubChem CID 75153778) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde
PubChem CID75153778
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde
SMILESCOc1cc2c(cc1OC)C(CC=O)N(C(=O)CCC(C)C)CC2
InChIInChI=1S/C19H27NO4/c1-13(2)5-6-19(22)20-9-7-14-11-17(23-3)18(24-4)12-15(14)16(20)8-10-21/h10-13,16H,5-9H2,1-4H3
InChIKeyRGHBQPNGROMJMM-UHFFFAOYSA-N
XLogP3.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 110357541
4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanal
CID 170249789
1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 101215621
(E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal
CID 44603626
1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 5184794
methyl 2-[2-[3-(ethoxycarbonylamino)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 75389905
4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 71079859
2-[(1S)-2-(2-cyclopentylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9437891
2-[2-(2-cyclopentylideneacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 167836842
2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401
2-[(1S)-2-(2-cyclohexyloxyacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125146717
3-chloro-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948834

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde?
The IUPAC name of 2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde (CID 75153778) is 2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde?
The canonical SMILES for 2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde is COc1cc2c(cc1OC)C(CC=O)N(C(=O)CCC(C)C)CC2.
What is the InChIKey of 2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde?
The InChIKey is RGHBQPNGROMJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-13(2)5-6-19(22)20-9-7-14-11-17(23-3)18(24-4)12-15(14)16(20)8-10-21/h10-13,16H,5-9H2,1-4H3.
What are the key properties of 2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde?
2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde has a molecular weight of 333.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde is sourced from PubChem (CID 75153778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).