2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride

C17H20Cl2N2O3 — CID 24839737

IUPAC2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride
SMILESCc1c(C(=O)OCCN2CCOCC2)nc(Cl)c2ccccc12.Cl
InChIInChI=1S/C17H19ClN2O3.ClH/c1-12-13-4-2-3-5-14(13)16(18)19-15(12)17(21)23-11-8-20-6-9-22-10-7-20;/h2-5H,6-11H2,1H3;1H
InChIKeyOTJTVGRUYIZNOQ-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.11
Rot. Bonds4

About 2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride

2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride (PubChem CID 24839737) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride
PubChem CID24839737
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride
SMILESCc1c(C(=O)OCCN2CCOCC2)nc(Cl)c2ccccc12.Cl
InChIInChI=1S/C17H19ClN2O3.ClH/c1-12-13-4-2-3-5-14(13)16(18)19-15(12)17(21)23-11-8-20-6-9-22-10-7-20;/h2-5H,6-11H2,1H3;1H
InChIKeyOTJTVGRUYIZNOQ-UHFFFAOYSA-N
XLogP3.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of 2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride (CID 24839737) is 2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for 2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for 2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride is Cc1c(C(=O)OCCN2CCOCC2)nc(Cl)c2ccccc12.Cl.
What is the InChIKey of 2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is OTJTVGRUYIZNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3.ClH/c1-12-13-4-2-3-5-14(13)16(18)19-15(12)17(21)23-11-8-20-6-9-22-10-7-20;/h2-5H,6-11H2,1H3;1H.
What are the key properties of 2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride?
2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 371.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 1-chloro-4-methylisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 24839737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).