N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide

C22H22N2O2 — CID 57410976

IUPACN-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(C(C)O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C22H22N2O2/c1-13-3-4-16(14(2)25)10-20(13)18-8-7-17-11-21(23-12-19(17)9-18)24-22(26)15-5-6-15/h3-4,7-12,14-15,25H,5-6H2,1-2H3,(H,23,24,26)
InChIKeyLWGDHQMVWAURIP-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.61
Rot. Bonds4

About N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 57410976) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID57410976
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC NameN-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(C(C)O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C22H22N2O2/c1-13-3-4-16(14(2)25)10-20(13)18-8-7-17-11-21(23-12-19(17)9-18)24-22(26)15-5-6-15/h3-4,7-12,14-15,25H,5-6H2,1-2H3,(H,23,24,26)
InChIKeyLWGDHQMVWAURIP-UHFFFAOYSA-N
XLogP4.61
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 57410976) is N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide is Cc1ccc(C(C)O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is LWGDHQMVWAURIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-13-3-4-16(14(2)25)10-20(13)18-8-7-17-11-21(23-12-19(17)9-18)24-22(26)15-5-6-15/h3-4,7-12,14-15,25H,5-6H2,1-2H3,(H,23,24,26).
What are the key properties of N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 346.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[5-(1-hydroxyethyl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 57410976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).