4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol

C24H29NO5 — CID 135993788

IUPAC4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol
SMILESCCOc1ccc2c(Cc3cc(OC)c(OC)c(OCC(C)C)c3)cncc2c1O
InChIInChI=1S/C24H29NO5/c1-6-29-20-8-7-18-17(12-25-13-19(18)23(20)26)9-16-10-21(27-4)24(28-5)22(11-16)30-14-15(2)3/h7-8,10-13,15,26H,6,9,14H2,1-5H3
InChIKeyYEOJTSCTBBOUBC-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.98
Rot. Bonds9

About 4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol

4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol (PubChem CID 135993788) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol.

Molecular Properties

Compound Name4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol
PubChem CID135993788
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol
SMILESCCOc1ccc2c(Cc3cc(OC)c(OC)c(OCC(C)C)c3)cncc2c1O
InChIInChI=1S/C24H29NO5/c1-6-29-20-8-7-18-17(12-25-13-19(18)23(20)26)9-16-10-21(27-4)24(28-5)22(11-16)30-14-15(2)3/h7-8,10-13,15,26H,6,9,14H2,1-5H3
InChIKeyYEOJTSCTBBOUBC-UHFFFAOYSA-N
XLogP4.98
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol?
The IUPAC name of 4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol (CID 135993788) is 4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol.
What is the SMILES notation for 4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol?
The canonical SMILES for 4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol is CCOc1ccc2c(Cc3cc(OC)c(OC)c(OCC(C)C)c3)cncc2c1O.
What is the InChIKey of 4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol?
The InChIKey is YEOJTSCTBBOUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-6-29-20-8-7-18-17(12-25-13-19(18)23(20)26)9-16-10-21(27-4)24(28-5)22(11-16)30-14-15(2)3/h7-8,10-13,15,26H,6,9,14H2,1-5H3.
What are the key properties of 4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol?
4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol has a molecular weight of 411.50 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol is sourced from PubChem (CID 135993788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).