2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride

C15H18Cl2N2O2 — CID 24839736

IUPAC2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride
SMILESCc1c(C(=O)OCCN(C)C)nc(Cl)c2ccccc12.Cl
InChIInChI=1S/C15H17ClN2O2.ClH/c1-10-11-6-4-5-7-12(11)14(16)17-13(10)15(19)20-9-8-18(2)3;/h4-7H,8-9H2,1-3H3;1H
InChIKeyADAZAFSUJQNPLR-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.34
Rot. Bonds4

About 2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride

2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride (PubChem CID 24839736) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride
PubChem CID24839736
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride
SMILESCc1c(C(=O)OCCN(C)C)nc(Cl)c2ccccc12.Cl
InChIInChI=1S/C15H17ClN2O2.ClH/c1-10-11-6-4-5-7-12(11)14(16)17-13(10)15(19)20-9-8-18(2)3;/h4-7H,8-9H2,1-3H3;1H
InChIKeyADAZAFSUJQNPLR-UHFFFAOYSA-N
XLogP3.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride (CID 24839736) is 2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride is Cc1c(C(=O)OCCN(C)C)nc(Cl)c2ccccc12.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is ADAZAFSUJQNPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2.ClH/c1-10-11-6-4-5-7-12(11)14(16)17-13(10)15(19)20-9-8-18(2)3;/h4-7H,8-9H2,1-3H3;1H.
What are the key properties of 2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 329.23 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 24839736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).