dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

C17H20N2O5 — CID 56641039

IUPACdimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2c3ccccc3CCN2N(C(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C17H20N2O5/c1-10(20)19-15(17(22)24-3)13(16(21)23-2)14-12-7-5-4-6-11(12)8-9-18(14)19/h4-7,13-15H,8-9H2,1-3H3/t13-,14+,15+/m0/s1
InChIKeyVMYFEOQFKXEQBV-RRFJBIMHSA-N
MW332.36 g/mol
LogP0.69
Rot. Bonds2

About dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate

dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (PubChem CID 56641039) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
PubChem CID56641039
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namedimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2c3ccccc3CCN2N(C(C)=O)[C@H]1C(=O)OC
InChIInChI=1S/C17H20N2O5/c1-10(20)19-15(17(22)24-3)13(16(21)23-2)14-12-7-5-4-6-11(12)8-9-18(14)19/h4-7,13-15H,8-9H2,1-3H3/t13-,14+,15+/m0/s1
InChIKeyVMYFEOQFKXEQBV-RRFJBIMHSA-N
XLogP0.69
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate with MolForge

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Related Compounds

methyl 2-hydroxy-3-oxo-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 14141086
methyl (1S,2R)-2-methyl-4-oxo-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinoline-1-carboxylate
CID 10612437
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 92857055
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 67806132
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985712
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl (7S)-bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 124511173

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate (CID 56641039) is dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is COC(=O)[C@H]1[C@H]2c3ccccc3CCN2N(C(C)=O)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
The InChIKey is VMYFEOQFKXEQBV-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-10(20)19-15(17(22)24-3)13(16(21)23-2)14-12-7-5-4-6-11(12)8-9-18(14)19/h4-7,13-15H,8-9H2,1-3H3/t13-,14+,15+/m0/s1.
What are the key properties of dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate?
dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 56641039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).