methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate

C13H19NO2 — CID 143866585

IUPACmethyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate
SMILESCCN1CC2=CCCC=C2CC1C(=O)OC
InChIInChI=1S/C13H19NO2/c1-3-14-9-11-7-5-4-6-10(11)8-12(14)13(15)16-2/h6-7,12H,3-5,8-9H2,1-2H3
InChIKeyBPBAHJDPVFSZLH-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.90
Rot. Bonds2

About methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate

methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate (PubChem CID 143866585) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate
PubChem CID143866585
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate
SMILESCCN1CC2=CCCC=C2CC1C(=O)OC
InChIInChI=1S/C13H19NO2/c1-3-14-9-11-7-5-4-6-10(11)8-12(14)13(15)16-2/h6-7,12H,3-5,8-9H2,1-2H3
InChIKeyBPBAHJDPVFSZLH-UHFFFAOYSA-N
XLogP1.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate (CID 143866585) is methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate is CCN1CC2=CCCC=C2CC1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is BPBAHJDPVFSZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-14-9-11-7-5-4-6-10(11)8-12(14)13(15)16-2/h6-7,12H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate?
methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-3,4,6,7-tetrahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 143866585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).