4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one

C19H21N5O3 — CID 118794873

IUPAC4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCn1c(CO)nnc1C1CCCN(C(=O)c2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C19H21N5O3/c1-23-16(11-25)21-22-17(23)12-5-4-8-24(10-12)19(27)15-9-20-18(26)14-7-3-2-6-13(14)15/h2-3,6-7,9,12,25H,4-5,8,10-11H2,1H3,(H,20,26)
InChIKeyQRJSWYGLZNAOSI-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.17
Rot. Bonds3

About 4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one

4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 118794873) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID118794873
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCn1c(CO)nnc1C1CCCN(C(=O)c2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C19H21N5O3/c1-23-16(11-25)21-22-17(23)12-5-4-8-24(10-12)19(27)15-9-20-18(26)14-7-3-2-6-13(14)15/h2-3,6-7,9,12,25H,4-5,8,10-11H2,1H3,(H,20,26)
InChIKeyQRJSWYGLZNAOSI-UHFFFAOYSA-N
XLogP1.17
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one (CID 118794873) is 4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one is Cn1c(CO)nnc1C1CCCN(C(=O)c2c[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of 4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is QRJSWYGLZNAOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-23-16(11-25)21-22-17(23)12-5-4-8-24(10-12)19(27)15-9-20-18(26)14-7-3-2-6-13(14)15/h2-3,6-7,9,12,25H,4-5,8,10-11H2,1H3,(H,20,26).
What are the key properties of 4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one?
4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 367.41 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 118794873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).