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

C17H22Cl2N2O2 — CID 24839735

IUPAC2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1nc(Cl)c2ccccc2c1C.Cl
InChIInChI=1S/C17H21ClN2O2.ClH/c1-4-20(5-2)10-11-22-17(21)15-12(3)13-8-6-7-9-14(13)16(18)19-15;/h6-9H,4-5,10-11H2,1-3H3;1H
InChIKeyDDKDQQSVNTUXSY-UHFFFAOYSA-N
MW357.28 g/mol
LogP4.12
Rot. Bonds6

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

2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride (PubChem CID 24839735) has the molecular formula C17H22Cl2N2O2 and a molecular weight of 357.28 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride
PubChem CID24839735
Molecular FormulaC17H22Cl2N2O2
Molecular Weight357.28 g/mol
Exact Mass356.11
IUPAC Name2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1nc(Cl)c2ccccc2c1C.Cl
InChIInChI=1S/C17H21ClN2O2.ClH/c1-4-20(5-2)10-11-22-17(21)15-12(3)13-8-6-7-9-14(13)16(18)19-15;/h6-9H,4-5,10-11H2,1-3H3;1H
InChIKeyDDKDQQSVNTUXSY-UHFFFAOYSA-N
XLogP4.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.12
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-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride (CID 24839735) is 2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride is CCN(CC)CCOC(=O)c1nc(Cl)c2ccccc2c1C.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is DDKDQQSVNTUXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2.ClH/c1-4-20(5-2)10-11-22-17(21)15-12(3)13-8-6-7-9-14(13)16(18)19-15;/h6-9H,4-5,10-11H2,1-3H3;1H.
What are the key properties of 2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 357.28 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 24839735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).