naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C27H23NO2 — CID 70687909

IUPACnaphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccccc1
InChIInChI=1S/C27H23NO2/c29-27(26-16-8-12-20-9-6-7-15-25(20)26)28-18-22-11-5-4-10-21(22)17-23(28)19-30-24-13-2-1-3-14-24/h1-16,23H,17-19H2
InChIKeyRTTNEEYEDJQQDI-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.49
Rot. Bonds4

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

naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 70687909) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID70687909
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Namenaphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccccc1
InChIInChI=1S/C27H23NO2/c29-27(26-16-8-12-20-9-6-7-15-25(20)26)28-18-22-11-5-4-10-21(22)17-23(28)19-30-24-13-2-1-3-14-24/h1-16,23H,17-19H2
InChIKeyRTTNEEYEDJQQDI-UHFFFAOYSA-N
XLogP5.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6-(3-(Piperidin-1-yl)propoxy)naphthalen-2-yl)(pyrrolidin-1-yl)methanone
CID 11501506
Fvxapsutpgihsl-uhfffaoysa-
CID 10740054
2-(4-methoxybenzyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2939282
[(2S)-2-[2-(2,4-difluorophenoxy)ethyl]piperidin-1-yl]-(2-phenylphenyl)methanone
CID 56683774
6-[3-[[(4-Naphthalen-2-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 70682060
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)ethane-1,2-dione
CID 155526437
[3-(4-Methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 1104784
(2E)-2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 1219913
(3-Methoxynaphthalen-2-yl)(morpholino)methanone
CID 2712224
2-[4-methoxy-3-(4-morpholinylmethyl)benzylidene]-3,4-dihydro-1(2H)-naphthalenone
CID 1219914
2-(2-furylmethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 305309
(4-Methoxypiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)naphthalen-2-yl)methanone
CID 11603948

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 70687909) is naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccccc1.
What is the InChIKey of naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is RTTNEEYEDJQQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2/c29-27(26-16-8-12-20-9-6-7-15-25(20)26)28-18-22-11-5-4-10-21(22)17-23(28)19-30-24-13-2-1-3-14-24/h1-16,23H,17-19H2.
What are the key properties of naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 393.49 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 70687909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).