N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide

C27H24N2O3 — CID 118928845

IUPACN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2CC2C(=O)NCc2ccc(-c3cccc(O)c3)c3ccncc23)cc1
InChIInChI=1S/C27H24N2O3/c1-32-21-8-5-17(6-9-21)24-14-25(24)27(31)29-15-19-7-10-22(18-3-2-4-20(30)13-18)23-11-12-28-16-26(19)23/h2-13,16,24-25,30H,14-15H2,1H3,(H,29,31)
InChIKeyXWXDFBUNIBCVDE-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.04
Rot. Bonds6

About N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide

N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 118928845) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID118928845
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC NameN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccc(C2CC2C(=O)NCc2ccc(-c3cccc(O)c3)c3ccncc23)cc1
InChIInChI=1S/C27H24N2O3/c1-32-21-8-5-17(6-9-21)24-14-25(24)27(31)29-15-19-7-10-22(18-3-2-4-20(30)13-18)23-11-12-28-16-26(19)23/h2-13,16,24-25,30H,14-15H2,1H3,(H,29,31)
InChIKeyXWXDFBUNIBCVDE-UHFFFAOYSA-N
XLogP5.04
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide (CID 118928845) is N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccc(C2CC2C(=O)NCc2ccc(-c3cccc(O)c3)c3ccncc23)cc1.
What is the InChIKey of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is XWXDFBUNIBCVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-32-21-8-5-17(6-9-21)24-14-25(24)27(31)29-15-19-7-10-22(18-3-2-4-20(30)13-18)23-11-12-28-16-26(19)23/h2-13,16,24-25,30H,14-15H2,1H3,(H,29,31).
What are the key properties of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide?
N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 118928845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).