(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone

C21H25NO4 — CID 4615812

IUPAC(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2Cc3cc(OC)c(OC)cc3CC2(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-21(2)12-15-10-18(25-4)19(26-5)11-16(15)13-22(21)20(23)14-6-8-17(24-3)9-7-14/h6-11H,12-13H2,1-5H3
InChIKeyTYRFGUXYUJSDHT-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.69
Rot. Bonds4

About (6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone

(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone (PubChem CID 4615812) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone
PubChem CID4615812
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2Cc3cc(OC)c(OC)cc3CC2(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-21(2)12-15-10-18(25-4)19(26-5)11-16(15)13-22(21)20(23)14-6-8-17(24-3)9-7-14/h6-11H,12-13H2,1-5H3
InChIKeyTYRFGUXYUJSDHT-UHFFFAOYSA-N
XLogP3.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethoxyphenyl)-(7-methoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methanone
CID 123524792
1-(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-2-thiophen-2-ylethanone
CID 110712908
1-(4-methoxybenzoyl)-2,2-dimethylpiperidin-3-one
CID 115269266
(2,2-dimethyl-1,4-diazepan-1-yl)-(4-methoxyphenyl)methanone
CID 82246402
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 49015114
4-(4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863757
(4-chlorophenyl)-(7,8-dimethoxy-2,2,3-trimethyl-1H-3-benzazepin-4-yl)methanone
CID 51054353
(6-tert-butyl-1,6-diazaspiro[2.5]octan-1-yl)-(4-methoxyphenyl)methanone
CID 156519247
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone
CID 175966427
(2E)-1-(4-methoxyphenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)ethanone
CID 5412567
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-phenylmethanone
CID 110635806

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone (CID 4615812) is (6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2Cc3cc(OC)c(OC)cc3CC2(C)C)cc1.
What is the InChIKey of (6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone?
The InChIKey is TYRFGUXYUJSDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2)12-15-10-18(25-4)19(26-5)11-16(15)13-22(21)20(23)14-6-8-17(24-3)9-7-14/h6-11H,12-13H2,1-5H3.
What are the key properties of (6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone?
(6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone has a molecular weight of 355.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 4615812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).