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

C28H31NO5 — CID 11048836

IUPAC2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde
SMILESCOc1ccc([C@H]2[C@H](CC=O)c3cc(OC)c(OC)cc3CN2Cc2ccccc2)cc1OC
InChIInChI=1S/C28H31NO5/c1-31-24-11-10-20(14-25(24)32-2)28-22(12-13-30)23-16-27(34-4)26(33-3)15-21(23)18-29(28)17-19-8-6-5-7-9-19/h5-11,13-16,22,28H,12,17-18H2,1-4H3/t22-,28+/m1/s1
InChIKeyUUMVNZAXOABQLO-DFHRPNOPSA-N
MW461.56 g/mol
LogP5.15
Rot. Bonds9

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

2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde (PubChem CID 11048836) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde
PubChem CID11048836
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde
SMILESCOc1ccc([C@H]2[C@H](CC=O)c3cc(OC)c(OC)cc3CN2Cc2ccccc2)cc1OC
InChIInChI=1S/C28H31NO5/c1-31-24-11-10-20(14-25(24)32-2)28-22(12-13-30)23-16-27(34-4)26(33-3)15-21(23)18-29(28)17-19-8-6-5-7-9-19/h5-11,13-16,22,28H,12,17-18H2,1-4H3/t22-,28+/m1/s1
InChIKeyUUMVNZAXOABQLO-DFHRPNOPSA-N
XLogP5.15
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
(6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride
CID 86613423
2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole
CID 89298283
2-benzyl-3-(4-chlorophenyl)-4-fluoren-9-ylidene-6,7-dimethoxy-1,3-dihydroisoquinoline
CID 132966844
(4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde
CID 59902301
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814865
4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
CID 13184641
3-amino-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]azetidin-2-one
CID 102536846
2-benzyl-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 70688134
1-benzyl-N-cyclopropyl-6-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 42849765

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde?
The IUPAC name of 2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde (CID 11048836) is 2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde?
The canonical SMILES for 2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde is COc1ccc([C@H]2[C@H](CC=O)c3cc(OC)c(OC)cc3CN2Cc2ccccc2)cc1OC.
What is the InChIKey of 2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde?
The InChIKey is UUMVNZAXOABQLO-DFHRPNOPSA-N. The full InChI is InChI=1S/C28H31NO5/c1-31-24-11-10-20(14-25(24)32-2)28-22(12-13-30)23-16-27(34-4)26(33-3)15-21(23)18-29(28)17-19-8-6-5-7-9-19/h5-11,13-16,22,28H,12,17-18H2,1-4H3/t22-,28+/m1/s1.
What are the key properties of 2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde?
2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde has a molecular weight of 461.56 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde is sourced from PubChem (CID 11048836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).