[3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

C29H27NO4 — CID 70687920

IUPAC[3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1OC
InChIInChI=1S/C29H27NO4/c1-32-27-15-14-24(17-28(27)33-2)34-19-23-16-21-9-3-4-10-22(21)18-30(23)29(31)26-13-7-11-20-8-5-6-12-25(20)26/h3-15,17,23H,16,18-19H2,1-2H3
InChIKeyDLNDDPAOCYGUPX-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.50
Rot. Bonds6

About [3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

[3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 70687920) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is [3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID70687920
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name[3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1OC
InChIInChI=1S/C29H27NO4/c1-32-27-15-14-24(17-28(27)33-2)34-19-23-16-21-9-3-4-10-22(21)18-30(23)29(31)26-13-7-11-20-8-5-6-12-25(20)26/h3-15,17,23H,16,18-19H2,1-2H3
InChIKeyDLNDDPAOCYGUPX-UHFFFAOYSA-N
XLogP5.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 70687920) is [3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is COc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1OC.
What is the InChIKey of [3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is DLNDDPAOCYGUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-32-27-15-14-24(17-28(27)33-2)34-19-23-16-21-9-3-4-10-22(21)18-30(23)29(31)26-13-7-11-20-8-5-6-12-25(20)26/h3-15,17,23H,16,18-19H2,1-2H3.
What are the key properties of [3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 453.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dimethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 70687920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).