2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride

C22H29ClN4O3S — CID 22175309

IUPAC2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(-c3nc(C(N)=O)cs3)cc12.Cl
InChIInChI=1S/C22H28N4O3S.ClH/c1-4-5-8-29-19-16-9-14(21-25-17(12-30-21)20(24)27)6-7-15(16)22(28)26(11-13(2)3)18(19)10-23;/h6-7,9,12-13H,4-5,8,10-11,23H2,1-3H3,(H2,24,27);1H
InChIKeyJPAQGXMZPSUFHQ-UHFFFAOYSA-N
MW465.02 g/mol
LogP3.94
Rot. Bonds9

About 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride

2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 22175309) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID22175309
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC Name2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(-c3nc(C(N)=O)cs3)cc12.Cl
InChIInChI=1S/C22H28N4O3S.ClH/c1-4-5-8-29-19-16-9-14(21-25-17(12-30-21)20(24)27)6-7-15(16)22(28)26(11-13(2)3)18(19)10-23;/h6-7,9,12-13H,4-5,8,10-11,23H2,1-3H3,(H2,24,27);1H
InChIKeyJPAQGXMZPSUFHQ-UHFFFAOYSA-N
XLogP3.94
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 22175309) is 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride is CCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(-c3nc(C(N)=O)cs3)cc12.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is JPAQGXMZPSUFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S.ClH/c1-4-5-8-29-19-16-9-14(21-25-17(12-30-21)20(24)27)6-7-15(16)22(28)26(11-13(2)3)18(19)10-23;/h6-7,9,12-13H,4-5,8,10-11,23H2,1-3H3,(H2,24,27);1H.
What are the key properties of 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 465.02 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 22175309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).