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

C21H19NO2 — CID 70685777

IUPAC[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1CO
InChIInChI=1S/C21H19NO2/c23-14-18-12-16-7-1-2-8-17(16)13-22(18)21(24)20-11-5-9-15-6-3-4-10-19(15)20/h1-11,18,23H,12-14H2
InChIKeyMQLZIXLVPCWREN-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.40
Rot. Bonds2

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

[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 70685777) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID70685777
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1CO
InChIInChI=1S/C21H19NO2/c23-14-18-12-16-7-1-2-8-17(16)13-22(18)21(24)20-11-5-9-15-6-3-4-10-19(15)20/h1-11,18,23H,12-14H2
InChIKeyMQLZIXLVPCWREN-UHFFFAOYSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 70685777) is [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1CO.
What is the InChIKey of [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is MQLZIXLVPCWREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c23-14-18-12-16-7-1-2-8-17(16)13-22(18)21(24)20-11-5-9-15-6-3-4-10-19(15)20/h1-11,18,23H,12-14H2.
What are the key properties of [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 317.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 70685777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).