N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide

C26H23N3O2 — CID 118928844

IUPACN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C3CC3c3ccccn3)c3cnccc23)c1
InChIInChI=1S/C26H23N3O2/c1-31-19-6-4-5-17(13-19)20-9-8-18(24-16-27-12-10-21(20)24)15-29-26(30)23-14-22(23)25-7-2-3-11-28-25/h2-13,16,22-23H,14-15H2,1H3,(H,29,30)
InChIKeyTYPDIRZDSDYJRO-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.73
Rot. Bonds6

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 118928844) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID118928844
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC NameN-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)C3CC3c3ccccn3)c3cnccc23)c1
InChIInChI=1S/C26H23N3O2/c1-31-19-6-4-5-17(13-19)20-9-8-18(24-16-27-12-10-21(20)24)15-29-26(30)23-14-22(23)25-7-2-3-11-28-25/h2-13,16,22-23H,14-15H2,1H3,(H,29,30)
InChIKeyTYPDIRZDSDYJRO-UHFFFAOYSA-N
XLogP4.73
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 118928844) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)C3CC3c3ccccn3)c3cnccc23)c1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is TYPDIRZDSDYJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-31-19-6-4-5-17(13-19)20-9-8-18(24-16-27-12-10-21(20)24)15-29-26(30)23-14-22(23)25-7-2-3-11-28-25/h2-13,16,22-23H,14-15H2,1H3,(H,29,30).
What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 118928844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).