6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C30H29NO4 — CID 11213509

IUPAC6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1cccc(Oc3ccc(Oc4ccccc4)cc3)c1)CC2
InChIInChI=1S/C30H29NO4/c1-32-29-18-23-15-16-31(21-24(23)19-30(29)33-2)20-22-7-6-10-28(17-22)35-27-13-11-26(12-14-27)34-25-8-4-3-5-9-25/h3-14,17-19H,15-16,20-21H2,1-2H3
InChIKeyFSNDAXUGHRKNPR-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.85
Rot. Bonds8

About 6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 11213509) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID11213509
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1cccc(Oc3ccc(Oc4ccccc4)cc3)c1)CC2
InChIInChI=1S/C30H29NO4/c1-32-29-18-23-15-16-31(21-24(23)19-30(29)33-2)20-22-7-6-10-28(17-22)35-27-13-11-26(12-14-27)34-25-8-4-3-5-9-25/h3-14,17-19H,15-16,20-21H2,1-2H3
InChIKeyFSNDAXUGHRKNPR-UHFFFAOYSA-N
XLogP6.85
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(4-ethoxyphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11293038
2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11373829
2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6-ethoxy-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 11339783
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-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-[[6-(3-ethylphenoxy)-2-pyridinyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11373099
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
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
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 11213509) is 6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(Cc1cccc(Oc3ccc(Oc4ccccc4)cc3)c1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FSNDAXUGHRKNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-32-29-18-23-15-16-31(21-24(23)19-30(29)33-2)20-22-7-6-10-28(17-22)35-27-13-11-26(12-14-27)34-25-8-4-3-5-9-25/h3-14,17-19H,15-16,20-21H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 467.57 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11213509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).