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

C28H25NO3 — CID 70694154

IUPAC[3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCOc1cccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C28H25NO3/c1-31-24-12-7-13-25(17-24)32-19-23-16-21-9-2-3-10-22(21)18-29(23)28(30)27-15-6-11-20-8-4-5-14-26(20)27/h2-15,17,23H,16,18-19H2,1H3
InChIKeyNJSDUCSZCWDKMD-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.49
Rot. Bonds5

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

[3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 70694154) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is [3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID70694154
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name[3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCOc1cccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C28H25NO3/c1-31-24-12-7-13-25(17-24)32-19-23-16-21-9-2-3-10-22(21)18-29(23)28(30)27-15-6-11-20-8-4-5-14-26(20)27/h2-15,17,23H,16,18-19H2,1H3
InChIKeyNJSDUCSZCWDKMD-UHFFFAOYSA-N
XLogP5.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 70694154) is [3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is COc1cccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)c1.
What is the InChIKey of [3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is NJSDUCSZCWDKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-31-24-12-7-13-25(17-24)32-19-23-16-21-9-2-3-10-22(21)18-29(23)28(30)27-15-6-11-20-8-4-5-14-26(20)27/h2-15,17,23H,16,18-19H2,1H3.
What are the key properties of [3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 423.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 70694154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).