[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone

C27H29NO5 — CID 4302060

IUPAC[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1cccc(C)c1)CC2
InChIInChI=1S/C27H29NO5/c1-18-8-7-9-20(14-18)27(29)28-13-12-19-15-25(31-3)26(32-4)16-21(19)22(28)17-33-24-11-6-5-10-23(24)30-2/h5-11,14-16,22H,12-13,17H2,1-4H3
InChIKeyPTEBFAASIPIXFB-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.84
Rot. Bonds7

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

[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone (PubChem CID 4302060) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is [6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
PubChem CID4302060
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1cccc(C)c1)CC2
InChIInChI=1S/C27H29NO5/c1-18-8-7-9-20(14-18)27(29)28-13-12-19-15-25(31-3)26(32-4)16-21(19)22(28)17-33-24-11-6-5-10-23(24)30-2/h5-11,14-16,22H,12-13,17H2,1-4H3
InChIKeyPTEBFAASIPIXFB-UHFFFAOYSA-N
XLogP4.84
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4054758
methyl 4-[[6,7-dimethoxy-2-(3-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4101430
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 23798323
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 3647250
3-chloro-1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948834
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethylphenyl)methanone
CID 91073323
4-[[2-(3,5-dimethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]chromen-2-one
CID 43949022
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989
[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxolan-2-yl)methanone
CID 43948836
[3-(dichloromethyl)phenyl]-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71746037
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone?
The IUPAC name of [6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone (CID 4302060) is [6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone is COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1cccc(C)c1)CC2.
What is the InChIKey of [6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone?
The InChIKey is PTEBFAASIPIXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-18-8-7-9-20(14-18)27(29)28-13-12-19-15-25(31-3)26(32-4)16-21(19)22(28)17-33-24-11-6-5-10-23(24)30-2/h5-11,14-16,22H,12-13,17H2,1-4H3.
What are the key properties of [6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone?
[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone has a molecular weight of 447.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 4302060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).