tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate

C21H28N2O2 — CID 90726340

IUPACtert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate
SMILESCC=CC=CC1NC2CN(C(=O)OC(C)(C)C)CC2c2ccccc21
InChIInChI=1S/C21H28N2O2/c1-5-6-7-12-18-16-11-9-8-10-15(16)17-13-23(14-19(17)22-18)20(24)25-21(2,3)4/h5-12,17-19,22H,13-14H2,1-4H3
InChIKeyZSSRIQOTANBHBS-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate

tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate (PubChem CID 90726340) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate
PubChem CID90726340
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Nametert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate
SMILESCC=CC=CC1NC2CN(C(=O)OC(C)(C)C)CC2c2ccccc21
InChIInChI=1S/C21H28N2O2/c1-5-6-7-12-18-16-11-9-8-10-15(16)17-13-23(14-19(17)22-18)20(24)25-21(2,3)4/h5-12,17-19,22H,13-14H2,1-4H3
InChIKeyZSSRIQOTANBHBS-UHFFFAOYSA-N
XLogP4.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056606
tert-butyl (3aR,4R,8bR)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 71305255
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69055020
tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056670
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 156593985
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966
tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate
CID 165145719
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate (CID 90726340) is tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate is CC=CC=CC1NC2CN(C(=O)OC(C)(C)C)CC2c2ccccc21.
What is the InChIKey of tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate?
The InChIKey is ZSSRIQOTANBHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-5-6-7-12-18-16-11-9-8-10-15(16)17-13-23(14-19(17)22-18)20(24)25-21(2,3)4/h5-12,17-19,22H,13-14H2,1-4H3.
What are the key properties of tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate?
tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate is sourced from PubChem (CID 90726340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).