[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone

C30H29NO5 — CID 41048830

IUPAC[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
SMILESCOc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H29NO5/c1-33-24-10-12-25(13-11-24)36-19-27-26-18-29(35-3)28(34-2)17-22(26)14-15-31(27)30(32)23-9-8-20-6-4-5-7-21(20)16-23/h4-13,16-18,27H,14-15,19H2,1-3H3/t27-/m1/s1
InChIKeyOBJCWGDYFXMYNY-HHHXNRCGSA-N
MW483.56 g/mol
LogP5.68
Rot. Bonds7

About [(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone

[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone (PubChem CID 41048830) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
PubChem CID41048830
Molecular FormulaC30H29NO5
Molecular Weight483.56 g/mol
Exact Mass483.20
IUPAC Name[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
SMILESCOc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H29NO5/c1-33-24-10-12-25(13-11-24)36-19-27-26-18-29(35-3)28(34-2)17-22(26)14-15-31(27)30(32)23-9-8-20-6-4-5-7-21(20)16-23/h4-13,16-18,27H,14-15,19H2,1-3H3/t27-/m1/s1
InChIKeyOBJCWGDYFXMYNY-HHHXNRCGSA-N
XLogP5.68
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethylphenyl)methanone
CID 91073323
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 5155772
[3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71746037
(3,5-dimethoxyphenyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 43948826
methyl 4-[[6,7-dimethoxy-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4101430
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 23798323
[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41048804
ethyl 4-[[(1S)-6,7-dimethoxy-2-(2-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 42126650
(3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 3640760

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone (CID 41048830) is [(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone is COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone?
The InChIKey is OBJCWGDYFXMYNY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29NO5/c1-33-24-10-12-25(13-11-24)36-19-27-26-18-29(35-3)28(34-2)17-22(26)14-15-31(27)30(32)23-9-8-20-6-4-5-7-21(20)16-23/h4-13,16-18,27H,14-15,19H2,1-3H3/t27-/m1/s1.
What are the key properties of [(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone?
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone has a molecular weight of 483.56 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 41048830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).