2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline

C29H35NO3 — CID 11339783

IUPAC2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc2c(cc1OC)CN(Cc1cccc(Oc3ccc(C(C)(C)C)cc3)c1)CC2
InChIInChI=1S/C29H35NO3/c1-6-32-28-17-22-14-15-30(20-23(22)18-27(28)31-5)19-21-8-7-9-26(16-21)33-25-12-10-24(11-13-25)29(2,3)4/h7-13,16-18H,6,14-15,19-20H2,1-5H3
InChIKeyIYVBEMUTMKSBMP-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.74
Rot. Bonds7

About 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline

2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 11339783) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID11339783
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc2c(cc1OC)CN(Cc1cccc(Oc3ccc(C(C)(C)C)cc3)c1)CC2
InChIInChI=1S/C29H35NO3/c1-6-32-28-17-22-14-15-30(20-23(22)18-27(28)31-5)19-21-8-7-9-26(16-21)33-25-12-10-24(11-13-25)29(2,3)4/h7-13,16-18H,6,14-15,19-20H2,1-5H3
InChIKeyIYVBEMUTMKSBMP-UHFFFAOYSA-N
XLogP6.74
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11373829
2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11293038
6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 11213509
6,7-dimethoxy-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;1-[(3-phenoxyphenyl)methyl]-4-piperidin-1-ylpiperidine
CID 160999627
2-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11373099
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 765023
2-[(3,5-difluorophenyl)methyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 91109625
N-benzyl-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 90704573
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline (CID 11339783) is 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline is CCOc1cc2c(cc1OC)CN(Cc1cccc(Oc3ccc(C(C)(C)C)cc3)c1)CC2.
What is the InChIKey of 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is IYVBEMUTMKSBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-6-32-28-17-22-14-15-30(20-23(22)18-27(28)31-5)19-21-8-7-9-26(16-21)33-25-12-10-24(11-13-25)29(2,3)4/h7-13,16-18H,6,14-15,19-20H2,1-5H3.
What are the key properties of 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline?
2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 445.60 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11339783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).