tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate

C20H28N2O4 — CID 172557502

IUPACtert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate
SMILESCN(C)CCC1OC(=O)c2cc3c(cc21)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)22-9-6-13-10-15-16(11-14(13)12-22)18(23)25-17(15)7-8-21(4)5/h10-11,17H,6-9,12H2,1-5H3
InChIKeyGEERRNYQLWKUQX-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate

tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate (PubChem CID 172557502) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate
PubChem CID172557502
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate
SMILESCN(C)CCC1OC(=O)c2cc3c(cc21)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)22-9-6-13-10-15-16(11-14(13)12-22)18(23)25-17(15)7-8-21(4)5/h10-11,17H,6-9,12H2,1-5H3
InChIKeyGEERRNYQLWKUQX-UHFFFAOYSA-N
XLogP3.14
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate?
The IUPAC name of tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate (CID 172557502) is tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate?
The canonical SMILES for tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate is CN(C)CCC1OC(=O)c2cc3c(cc21)CCN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate?
The InChIKey is GEERRNYQLWKUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-20(2,3)26-19(24)22-9-6-13-10-15-16(11-14(13)12-22)18(23)25-17(15)7-8-21(4)5/h10-11,17H,6-9,12H2,1-5H3.
What are the key properties of tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate?
tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-(dimethylamino)ethyl]-3-oxo-1,5,7,8-tetrahydrofuro[3,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 172557502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).