ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate

C14H17NO4 — CID 4060727

IUPACethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H17NO4/c1-4-19-14(16)13-10-8-12(18-3)11(17-2)7-9(10)5-6-15-13/h7-8H,4-6H2,1-3H3
InChIKeyOVCWPIJTPDRWMD-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.61
Rot. Bonds4

About ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate

ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate (PubChem CID 4060727) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate
PubChem CID4060727
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)C1=NCCc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H17NO4/c1-4-19-14(16)13-10-8-12(18-3)11(17-2)7-9(10)5-6-15-13/h7-8H,4-6H2,1-3H3
InChIKeyOVCWPIJTPDRWMD-UHFFFAOYSA-N
XLogP1.61
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate?
The IUPAC name of ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate (CID 4060727) is ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate is CCOC(=O)C1=NCCc2cc(OC)c(OC)cc21.
What is the InChIKey of ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate?
The InChIKey is OVCWPIJTPDRWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-19-14(16)13-10-8-12(18-3)11(17-2)7-9(10)5-6-15-13/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate?
ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethoxy-3,4-dihydroisoquinoline-1-carboxylate is sourced from PubChem (CID 4060727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).