ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate

C20H27N3O4 — CID 17425136

IUPACethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CN3CCC4CCCCC4C3)[nH]c(=O)c12
InChIInChI=1S/C20H27N3O4/c1-3-26-20(25)16-12(2)27-19-17(16)18(24)21-15(22-19)11-23-9-8-13-6-4-5-7-14(13)10-23/h13-14H,3-11H2,1-2H3,(H,21,22,24)
InChIKeyBJCMBUPRIQXYQM-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.01
Rot. Bonds4

About ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate

ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 17425136) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
PubChem CID17425136
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)oc2nc(CN3CCC4CCCCC4C3)[nH]c(=O)c12
InChIInChI=1S/C20H27N3O4/c1-3-26-20(25)16-12(2)27-19-17(16)18(24)21-15(22-19)11-23-9-8-13-6-4-5-7-14(13)10-23/h13-14H,3-11H2,1-2H3,(H,21,22,24)
InChIKeyBJCMBUPRIQXYQM-UHFFFAOYSA-N
XLogP3.01
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate (CID 17425136) is ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(CN3CCC4CCCCC4C3)[nH]c(=O)c12.
What is the InChIKey of ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is BJCMBUPRIQXYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-3-26-20(25)16-12(2)27-19-17(16)18(24)21-15(22-19)11-23-9-8-13-6-4-5-7-14(13)10-23/h13-14H,3-11H2,1-2H3,(H,21,22,24).
What are the key properties of ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate?
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 17425136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).