[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone

C26H27NO5 — CID 4750197

IUPAC[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H27NO5/c1-29-21-11-10-19(15-22(21)30-2)25-20-16-24(32-4)23(31-3)14-18(20)12-13-27(25)26(28)17-8-6-5-7-9-17/h5-11,14-16,25H,12-13H2,1-4H3
InChIKeyRVVOBUDLGGDVSS-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.51
Rot. Bonds6

About [1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone

[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (PubChem CID 4750197) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
PubChem CID4750197
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H27NO5/c1-29-21-11-10-19(15-22(21)30-2)25-20-16-24(32-4)23(31-3)14-18(20)12-13-27(25)26(28)17-8-6-5-7-9-17/h5-11,14-16,25H,12-13H2,1-4H3
InChIKeyRVVOBUDLGGDVSS-UHFFFAOYSA-N
XLogP4.51
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tetrabenazine
CID 6018
(-)-Tetrahydropalmatine
CID 72301
Laudanosine
CID 73397
Deutetrabenazine
CID 73442840
Oxyberberine
CID 11066
Almorexant
CID 23727689
(+-)-Laudanosine
CID 15548
Rotundine
CID 5417
(-)-Tetrabenazine
CID 11634155
Csh 068
CID 259676
N-Methylcorydaldine
CID 303906
Pumafentrine
CID 3052763

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (CID 4750197) is [1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The InChIKey is RVVOBUDLGGDVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-29-21-11-10-19(15-22(21)30-2)25-20-16-24(32-4)23(31-3)14-18(20)12-13-27(25)26(28)17-8-6-5-7-9-17/h5-11,14-16,25H,12-13H2,1-4H3.
What are the key properties of [1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone has a molecular weight of 433.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 4750197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).