3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride

C18H23Cl3N2O2 — CID 139967437

IUPAC3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride
SMILESCCCCOc1c(CN)n(CC2CC2)c(=O)c2cc(Cl)c(Cl)cc12.Cl
InChIInChI=1S/C18H22Cl2N2O2.ClH/c1-2-3-6-24-17-12-7-14(19)15(20)8-13(12)18(23)22(16(17)9-21)10-11-4-5-11;/h7-8,11H,2-6,9-10,21H2,1H3;1H
InChIKeyZRAFHUIUUJKNAI-UHFFFAOYSA-N
MW405.75 g/mol
LogP4.78
Rot. Bonds7

About 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride

3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride (PubChem CID 139967437) has the molecular formula C18H23Cl3N2O2 and a molecular weight of 405.75 g/mol. Its IUPAC name is 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride
PubChem CID139967437
Molecular FormulaC18H23Cl3N2O2
Molecular Weight405.75 g/mol
Exact Mass404.08
IUPAC Name3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride
SMILESCCCCOc1c(CN)n(CC2CC2)c(=O)c2cc(Cl)c(Cl)cc12.Cl
InChIInChI=1S/C18H22Cl2N2O2.ClH/c1-2-3-6-24-17-12-7-14(19)15(20)8-13(12)18(23)22(16(17)9-21)10-11-4-5-11;/h7-8,11H,2-6,9-10,21H2,1H3;1H
InChIKeyZRAFHUIUUJKNAI-UHFFFAOYSA-N
XLogP4.78
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.75
LogP ≤ 54.78
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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Related Compounds

3-(aminomethyl)-4-butoxy-6,7-dichloro-2-propan-2-ylisoquinolin-1-one
CID 22175416
3-[3-(aminomethyl)-4-butoxy-6,7-dichloro-1-oxoisoquinolin-2-yl]-N-phenylpropanamide
CID 22175586
4-butoxy-6,7-dichloro-3-(chloromethyl)-2-(2-methoxyethyl)isoquinolin-1-one
CID 22176120
3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one;hydrochloride
CID 22175469
3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one
CID 22175470
3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride
CID 22176373
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one;hydrochloride
CID 22175316
3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride
CID 22176080
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one
CID 22175737
3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride
CID 22175222
2-[[4-butoxy-6,7-dichloro-2-(2-methoxyethyl)-1-oxoisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 22175982
N-[3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]cyclopentanecarboxamide
CID 22175762

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride?
The IUPAC name of 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride (CID 139967437) is 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride is CCCCOc1c(CN)n(CC2CC2)c(=O)c2cc(Cl)c(Cl)cc12.Cl.
What is the InChIKey of 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride?
The InChIKey is ZRAFHUIUUJKNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O2.ClH/c1-2-3-6-24-17-12-7-14(19)15(20)8-13(12)18(23)22(16(17)9-21)10-11-4-5-11;/h7-8,11H,2-6,9-10,21H2,1H3;1H.
What are the key properties of 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride?
3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride has a molecular weight of 405.75 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-butoxy-6,7-dichloro-2-(cyclopropylmethyl)isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 139967437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).