N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide

C21H20N2O2 — CID 71115363

IUPACN-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C21H20N2O2/c1-13-2-3-14(12-24)8-19(13)17-7-6-16-10-20(22-11-18(16)9-17)23-21(25)15-4-5-15/h2-3,6-11,15,24H,4-5,12H2,1H3,(H,22,23,25)
InChIKeyJPGAWVNWKYEBGZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.05
Rot. Bonds4

About N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 71115363) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID71115363
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC NameN-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C21H20N2O2/c1-13-2-3-14(12-24)8-19(13)17-7-6-16-10-20(22-11-18(16)9-17)23-21(25)15-4-5-15/h2-3,6-11,15,24H,4-5,12H2,1H3,(H,22,23,25)
InChIKeyJPGAWVNWKYEBGZ-UHFFFAOYSA-N
XLogP4.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 71115363) is N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide is Cc1ccc(CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is JPGAWVNWKYEBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-13-2-3-14(12-24)8-19(13)17-7-6-16-10-20(22-11-18(16)9-17)23-21(25)15-4-5-15/h2-3,6-11,15,24H,4-5,12H2,1H3,(H,22,23,25).
What are the key properties of N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 332.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[5-(hydroxymethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 71115363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).