ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride

C17H23ClN2O4 — CID 45259933

IUPACethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride
SMILESCCCOc1cc2c(CN)ncc(C(=O)OCC)c2cc1OC.Cl
InChIInChI=1S/C17H22N2O4.ClH/c1-4-6-23-16-8-12-11(7-15(16)21-3)13(17(20)22-5-2)10-19-14(12)9-18;/h7-8,10H,4-6,9,18H2,1-3H3;1H
InChIKeyVCNAYXDUNJWXBZ-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.09
Rot. Bonds7

About ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride

ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride (PubChem CID 45259933) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride
PubChem CID45259933
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nameethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride
SMILESCCCOc1cc2c(CN)ncc(C(=O)OCC)c2cc1OC.Cl
InChIInChI=1S/C17H22N2O4.ClH/c1-4-6-23-16-8-12-11(7-15(16)21-3)13(17(20)22-5-2)10-19-14(12)9-18;/h7-8,10H,4-6,9,18H2,1-3H3;1H
InChIKeyVCNAYXDUNJWXBZ-UHFFFAOYSA-N
XLogP3.09
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride (CID 45259933) is ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride is CCCOc1cc2c(CN)ncc(C(=O)OCC)c2cc1OC.Cl.
What is the InChIKey of ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride?
The InChIKey is VCNAYXDUNJWXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4.ClH/c1-4-6-23-16-8-12-11(7-15(16)21-3)13(17(20)22-5-2)10-19-14(12)9-18;/h7-8,10H,4-6,9,18H2,1-3H3;1H.
What are the key properties of ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride?
ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride has a molecular weight of 354.83 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(aminomethyl)-6-methoxy-7-propoxyisoquinoline-4-carboxylate;hydrochloride is sourced from PubChem (CID 45259933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).