6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline

C27H37NO5 — CID 73291957

IUPAC6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline
SMILESC=CCON1CCc2cc(OC)c(OC(C)C)cc2C1Cc1ccc(OC)c(OC(C)C)c1
InChIInChI=1S/C27H37NO5/c1-8-13-31-28-12-11-21-16-25(30-7)27(33-19(4)5)17-22(21)23(28)14-20-9-10-24(29-6)26(15-20)32-18(2)3/h8-10,15-19,23H,1,11-14H2,2-7H3
InChIKeyXWUYLUGUNBMUGG-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.54
Rot. Bonds11

About 6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline

6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 73291957) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is 6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline
PubChem CID73291957
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline
SMILESC=CCON1CCc2cc(OC)c(OC(C)C)cc2C1Cc1ccc(OC)c(OC(C)C)c1
InChIInChI=1S/C27H37NO5/c1-8-13-31-28-12-11-21-16-25(30-7)27(33-19(4)5)17-22(21)23(28)14-20-9-10-24(29-6)26(15-20)32-18(2)3/h8-10,15-19,23H,1,11-14H2,2-7H3
InChIKeyXWUYLUGUNBMUGG-UHFFFAOYSA-N
XLogP5.54
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid
CID 68782866
methyl 2-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid
CID 67538077
benzyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 68720326
3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 126591841
2-methoxy-1-propan-2-yloxy-4-prop-2-enylbenzene
CID 57350376
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742780
2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 2797008

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline (CID 73291957) is 6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline is C=CCON1CCc2cc(OC)c(OC(C)C)cc2C1Cc1ccc(OC)c(OC(C)C)c1.
What is the InChIKey of 6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is XWUYLUGUNBMUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-8-13-31-28-12-11-21-16-25(30-7)27(33-19(4)5)17-22(21)23(28)14-20-9-10-24(29-6)26(15-20)32-18(2)3/h8-10,15-19,23H,1,11-14H2,2-7H3.
What are the key properties of 6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline?
6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 455.60 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 73291957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).