3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol

C27H29NO3 — CID 66885554

IUPAC3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol
SMILESCOc1ccc(C2=CN(C(C)c3ccccc3)Cc3cc(OCCCO)ccc32)cc1
InChIInChI=1S/C27H29NO3/c1-20(21-7-4-3-5-8-21)28-18-23-17-25(31-16-6-15-29)13-14-26(23)27(19-28)22-9-11-24(30-2)12-10-22/h3-5,7-14,17,19-20,29H,6,15-16,18H2,1-2H3
InChIKeyRVKKPXPMJQLTEZ-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.42
Rot. Bonds8

About 3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol

3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol (PubChem CID 66885554) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol
PubChem CID66885554
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol
SMILESCOc1ccc(C2=CN(C(C)c3ccccc3)Cc3cc(OCCCO)ccc32)cc1
InChIInChI=1S/C27H29NO3/c1-20(21-7-4-3-5-8-21)28-18-23-17-25(31-16-6-15-29)13-14-26(23)27(19-28)22-9-11-24(30-2)12-10-22/h3-5,7-14,17,19-20,29H,6,15-16,18H2,1-2H3
InChIKeyRVKKPXPMJQLTEZ-UHFFFAOYSA-N
XLogP5.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol (CID 66885554) is 3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol is COc1ccc(C2=CN(C(C)c3ccccc3)Cc3cc(OCCCO)ccc32)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol?
The InChIKey is RVKKPXPMJQLTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-20(21-7-4-3-5-8-21)28-18-23-17-25(31-16-6-15-29)13-14-26(23)27(19-28)22-9-11-24(30-2)12-10-22/h3-5,7-14,17,19-20,29H,6,15-16,18H2,1-2H3.
What are the key properties of 3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol?
3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol has a molecular weight of 415.53 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-2-(1-phenylethyl)-1H-isoquinolin-7-yl]oxy]propan-1-ol is sourced from PubChem (CID 66885554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).