2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol

C25H35NO3 — CID 126672278

IUPAC2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol
SMILESCOc1cc2c(cc1OC)CN(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)CC2
InChIInChI=1S/C25H35NO3/c1-24(2,3)18-13-19(25(4,5)6)23(27)20(14-18)26-10-9-16-11-21(28-7)22(29-8)12-17(16)15-26/h11-14,27H,9-10,15H2,1-8H3
InChIKeyPZBPWWFFQMTESG-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.57
Rot. Bonds3

About 2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol

2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol (PubChem CID 126672278) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol
PubChem CID126672278
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol
SMILESCOc1cc2c(cc1OC)CN(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)CC2
InChIInChI=1S/C25H35NO3/c1-24(2,3)18-13-19(25(4,5)6)23(27)20(14-18)26-10-9-16-11-21(28-7)22(29-8)12-17(16)15-26/h11-14,27H,9-10,15H2,1-8H3
InChIKeyPZBPWWFFQMTESG-UHFFFAOYSA-N
XLogP5.57
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-Hydroxydehydroglaucine
CID 10317002
1,2-dimethoxy-N,N,6-trimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-amine
CID 156019279
2-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 168291915
6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 102280741
4-ethyl-8,9-dimethoxy-5-methyl-6H-phenanthridine
CID 118954391
Dehydrolirinidine
CID 10423732
16-Methoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-15-ol
CID 46203429
2-Methoxy-6-Methyl-4-(4-Methyl-3,4-Dihydro-2h-1,4-Benzoxazin-7-Yl)phenol
CID 117072123
3-Methoxy-5-Methyl-4'-(Morpholin-4-Yl)biphenyl-4-Ol
CID 117072124
1-(3-methoxyphenyl)-7-(methylamino)-2-propyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 46225827
2-amino-4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenol
CID 145979902
5-ethyl-8,9-dimethoxy-4-methyl-6H-phenanthridine
CID 145981914

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol?
The IUPAC name of 2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol (CID 126672278) is 2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol?
The canonical SMILES for 2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol is COc1cc2c(cc1OC)CN(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)CC2.
What is the InChIKey of 2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol?
The InChIKey is PZBPWWFFQMTESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-24(2,3)18-13-19(25(4,5)6)23(27)20(14-18)26-10-9-16-11-21(28-7)22(29-8)12-17(16)15-26/h11-14,27H,9-10,15H2,1-8H3.
What are the key properties of 2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol?
2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol has a molecular weight of 397.56 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)phenol is sourced from PubChem (CID 126672278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).