[3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

C26H23N3O3 — CID 123968170

IUPAC[3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCOc1cnc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)nc1
InChIInChI=1S/C26H23N3O3/c1-31-22-14-27-26(28-15-22)32-17-21-13-19-8-2-3-9-20(19)16-29(21)25(30)24-12-6-10-18-7-4-5-11-23(18)24/h2-12,14-15,21H,13,16-17H2,1H3
InChIKeyINGZQMSTLLKASH-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.28
Rot. Bonds5

About [3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

[3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 123968170) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is [3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID123968170
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name[3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESCOc1cnc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)nc1
InChIInChI=1S/C26H23N3O3/c1-31-22-14-27-26(28-15-22)32-17-21-13-19-8-2-3-9-20(19)16-29(21)25(30)24-12-6-10-18-7-4-5-11-23(18)24/h2-12,14-15,21H,13,16-17H2,1H3
InChIKeyINGZQMSTLLKASH-UHFFFAOYSA-N
XLogP4.28
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 123968170) is [3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is COc1cnc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)nc1.
What is the InChIKey of [3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is INGZQMSTLLKASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-31-22-14-27-26(28-15-22)32-17-21-13-19-8-2-3-9-20(19)16-29(21)25(30)24-12-6-10-18-7-4-5-11-23(18)24/h2-12,14-15,21H,13,16-17H2,1H3.
What are the key properties of [3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 425.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-methoxypyrimidin-2-yl)oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 123968170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).