3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride

C19H27Cl3N2O2 — CID 22175282

IUPAC3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride
SMILESCCCCOc1c(C(N)CC(C)C)n(C)c(=O)c2cc(Cl)c(Cl)cc12.Cl
InChIInChI=1S/C19H26Cl2N2O2.ClH/c1-5-6-7-25-18-12-9-14(20)15(21)10-13(12)19(24)23(4)17(18)16(22)8-11(2)3;/h9-11,16H,5-8,22H2,1-4H3;1H
InChIKeyGHHIXFOVJFRABP-UHFFFAOYSA-N
MW421.80 g/mol
LogP5.49
Rot. Bonds7

About 3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride

3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride (PubChem CID 22175282) has the molecular formula C19H27Cl3N2O2 and a molecular weight of 421.80 g/mol. Its IUPAC name is 3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride
PubChem CID22175282
Molecular FormulaC19H27Cl3N2O2
Molecular Weight421.80 g/mol
Exact Mass420.11
IUPAC Name3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride
SMILESCCCCOc1c(C(N)CC(C)C)n(C)c(=O)c2cc(Cl)c(Cl)cc12.Cl
InChIInChI=1S/C19H26Cl2N2O2.ClH/c1-5-6-7-25-18-12-9-14(20)15(21)10-13(12)19(24)23(4)17(18)16(22)8-11(2)3;/h9-11,16H,5-8,22H2,1-4H3;1H
InChIKeyGHHIXFOVJFRABP-UHFFFAOYSA-N
XLogP5.49
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.80
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride?
The IUPAC name of 3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride (CID 22175282) is 3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride?
The canonical SMILES for 3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride is CCCCOc1c(C(N)CC(C)C)n(C)c(=O)c2cc(Cl)c(Cl)cc12.Cl.
What is the InChIKey of 3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride?
The InChIKey is GHHIXFOVJFRABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O2.ClH/c1-5-6-7-25-18-12-9-14(20)15(21)10-13(12)19(24)23(4)17(18)16(22)8-11(2)3;/h9-11,16H,5-8,22H2,1-4H3;1H.
What are the key properties of 3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride?
3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride has a molecular weight of 421.80 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3-methylbutyl)-4-butoxy-6,7-dichloro-2-methylisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 22175282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).