3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C26H26N2O3 — CID 4593673

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1Cc1ccc(O)c(O)c1)N1CCc2ccccc2C1
InChIInChI=1S/C26H26N2O3/c29-24-10-9-18(13-25(24)30)15-28-17-22-8-4-2-6-20(22)14-23(28)26(31)27-12-11-19-5-1-3-7-21(19)16-27/h1-10,13,23,29-30H,11-12,14-17H2
InChIKeySGOTVGGGVNYIGX-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.61
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 4593673) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID4593673
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1Cc1ccc(O)c(O)c1)N1CCc2ccccc2C1
InChIInChI=1S/C26H26N2O3/c29-24-10-9-18(13-25(24)30)15-28-17-22-8-4-2-6-20(22)14-23(28)26(31)27-12-11-19-5-1-3-7-21(19)16-27/h1-10,13,23,29-30H,11-12,14-17H2
InChIKeySGOTVGGGVNYIGX-UHFFFAOYSA-N
XLogP3.61
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 4264806
[2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 51362810
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride
CID 70814930
[(3S)-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 52950458
[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-piperidin-1-ylmethanone
CID 4546211
[2-[(5-chloro-2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 45146956
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377
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
[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 124842290
1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 20954460
tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70814946

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 4593673) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone is O=C(C1Cc2ccccc2CN1Cc1ccc(O)c(O)c1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is SGOTVGGGVNYIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-24-10-9-18(13-25(24)30)15-28-17-22-8-4-2-6-20(22)14-23(28)26(31)27-12-11-19-5-1-3-7-21(19)16-27/h1-10,13,23,29-30H,11-12,14-17H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 414.51 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 4593673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).