3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride

C21H23ClN2O3 — CID 56666272

IUPAC3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(=O)O)ccc2c1=O.Cl
InChIInChI=1S/C21H22N2O3.ClH/c1-13(2)12-23-18(11-22)19(14-6-4-3-5-7-14)17-10-15(21(25)26)8-9-16(17)20(23)24;/h3-10,13H,11-12,22H2,1-2H3,(H,25,26);1H
InChIKeyDBVWQHGZWKVRRS-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.90
Rot. Bonds5

About 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride

3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride (PubChem CID 56666272) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride
PubChem CID56666272
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(=O)O)ccc2c1=O.Cl
InChIInChI=1S/C21H22N2O3.ClH/c1-13(2)12-23-18(11-22)19(14-6-4-3-5-7-14)17-10-15(21(25)26)8-9-16(17)20(23)24;/h3-10,13H,11-12,22H2,1-2H3,(H,25,26);1H
InChIKeyDBVWQHGZWKVRRS-UHFFFAOYSA-N
XLogP3.90
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride?
The IUPAC name of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride (CID 56666272) is 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(=O)O)ccc2c1=O.Cl.
What is the InChIKey of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride?
The InChIKey is DBVWQHGZWKVRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3.ClH/c1-13(2)12-23-18(11-22)19(14-6-4-3-5-7-14)17-10-15(21(25)26)8-9-16(17)20(23)24;/h3-10,13H,11-12,22H2,1-2H3,(H,25,26);1H.
What are the key properties of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride?
3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride has a molecular weight of 386.88 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 56666272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).