diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate

C21H29NO4 — CID 162399833

IUPACdiethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN2[C@H]1c1ccccc1C[C@H]2C(C)C
InChIInChI=1S/C21H29NO4/c1-5-25-19(23)21(20(24)26-6-2)11-12-22-17(14(3)4)13-15-9-7-8-10-16(15)18(21)22/h7-10,14,17-18H,5-6,11-13H2,1-4H3/t17-,18-/m0/s1
InChIKeyUVQFDYGTASELAC-ROUUACIJSA-N
MW359.47 g/mol
LogP3.13
Rot. Bonds5

About diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate

diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate (PubChem CID 162399833) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
PubChem CID162399833
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namediethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN2[C@H]1c1ccccc1C[C@H]2C(C)C
InChIInChI=1S/C21H29NO4/c1-5-25-19(23)21(20(24)26-6-2)11-12-22-17(14(3)4)13-15-9-7-8-10-16(15)18(21)22/h7-10,14,17-18H,5-6,11-13H2,1-4H3/t17-,18-/m0/s1
InChIKeyUVQFDYGTASELAC-ROUUACIJSA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 16759313
ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 122177934
3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate
CID 135002097
3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate
CID 135003603
diethyl 7-(trifluoromethyl)-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398914
diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398915
ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
Tht-4 (DR. pinedo)
CID 332027
dimethyl (2R,4Z)-4-benzylidene-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 12083789
dimethyl (10bS)-2,6-dimethylidene-5,10b-dihydro-3H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 12155854
Dimethyl 2,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-1,1-dicarboxylate
CID 25198744
diethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 49766079

Frequently Asked Questions

What is the IUPAC name of diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The IUPAC name of diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate (CID 162399833) is diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate.
What is the SMILES notation for diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The canonical SMILES for diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCN2[C@H]1c1ccccc1C[C@H]2C(C)C.
What is the InChIKey of diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The InChIKey is UVQFDYGTASELAC-ROUUACIJSA-N. The full InChI is InChI=1S/C21H29NO4/c1-5-25-19(23)21(20(24)26-6-2)11-12-22-17(14(3)4)13-15-9-7-8-10-16(15)18(21)22/h7-10,14,17-18H,5-6,11-13H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5S,10bS)-5-propan-2-yl-3,5,6,10b-tetrahydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate is sourced from PubChem (CID 162399833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).