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

C29H33NO4 — CID 11351621

IUPAC[3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cccc(Oc3ccc(C(C)(C)C)cc3)c1C)CC2
InChIInChI=1S/C29H33NO4/c1-19-24(8-7-9-25(19)34-23-12-10-22(11-13-23)29(2,3)4)28(31)30-15-14-20-16-26(32-5)27(33-6)17-21(20)18-30/h7-13,16-17H,14-15,18H2,1-6H3
InChIKeyZCQLSTJRLATHER-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.30
Rot. Bonds5

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

[3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 11351621) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is [3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID11351621
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name[3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cccc(Oc3ccc(C(C)(C)C)cc3)c1C)CC2
InChIInChI=1S/C29H33NO4/c1-19-24(8-7-9-25(19)34-23-12-10-22(11-13-23)29(2,3)4)28(31)30-15-14-20-16-26(32-5)27(33-6)17-21(20)18-30/h7-13,16-17H,14-15,18H2,1-6H3
InChIKeyZCQLSTJRLATHER-UHFFFAOYSA-N
XLogP6.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 110726074
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 110855212
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 27515137
(2-chloro-4-fluorophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209263
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 38446595
1,3-benzothiazol-7-yl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 156583808
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1H-indazol-7-yl)methanone
CID 38448028
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-1,3-benzoxazol-2-one
CID 136544234
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 11351621) is [3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1cccc(Oc3ccc(C(C)(C)C)cc3)c1C)CC2.
What is the InChIKey of [3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ZCQLSTJRLATHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-19-24(8-7-9-25(19)34-23-12-10-22(11-13-23)29(2,3)4)28(31)30-15-14-20-16-26(32-5)27(33-6)17-21(20)18-30/h7-13,16-17H,14-15,18H2,1-6H3.
What are the key properties of [3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 459.59 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenoxy)-2-methylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 11351621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).