diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate

C18H23NO4 — CID 162398913

IUPACdiethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCCC21
InChIInChI=1S/C18H23NO4/c1-3-22-16(20)18(17(21)23-4-2)14-9-6-5-8-13(14)12-19-11-7-10-15(18)19/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3
InChIKeyPFPWUXIXCMZAQX-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.03
Rot. Bonds4

About diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate

diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate (PubChem CID 162398913) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
PubChem CID162398913
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namediethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCCC21
InChIInChI=1S/C18H23NO4/c1-3-22-16(20)18(17(21)23-4-2)14-9-6-5-8-13(14)12-19-11-7-10-15(18)19/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3
InChIKeyPFPWUXIXCMZAQX-UHFFFAOYSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 16641036
methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 11210462
ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
methyl (3R,5aS,9aR,10aR)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 101255112
dimethyl (10bS)-2,6-dimethylidene-5,10b-dihydro-3H-pyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
CID 12155854
(+/-)15alpha-Methyl-13alpha-8-aza-16-oxa-estra-1,3,5(10)-triene-17-one
CID 23266756
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
methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate
CID 101258458
diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate
CID 122203042

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The IUPAC name of diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate (CID 162398913) is diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate.
What is the SMILES notation for diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The canonical SMILES for diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate is CCOC(=O)C1(C(=O)OCC)c2ccccc2CN2CCCC21.
What is the InChIKey of diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
The InChIKey is PFPWUXIXCMZAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-22-16(20)18(17(21)23-4-2)14-9-6-5-8-13(14)12-19-11-7-10-15(18)19/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3.
What are the key properties of diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate?
diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate is sourced from PubChem (CID 162398913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).