2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate

C24H39N5O4 — CID 162432824

IUPAC2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
SMILESCCC(CC)COC(=O)[C@@H]1C[C@H]2C/C(=C/Cc3nn[nH]n3)CC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H39N5O4/c1-6-16(7-2)15-32-22(30)20-13-19-12-17(9-11-21-25-27-28-26-21)8-10-18(19)14-29(20)23(31)33-24(3,4)5/h9,16,18-20H,6-8,10-15H2,1-5H3,(H,25,26,27,28)/b17-9+/t18-,19+,20-/m0/s1
InChIKeyAAWLZHXHHKZRFL-PCQQMKMSSA-N
MW461.61 g/mol
LogP4.07
Rot. Bonds7

About 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate

2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate (PubChem CID 162432824) has the molecular formula C24H39N5O4 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
PubChem CID162432824
Molecular FormulaC24H39N5O4
Molecular Weight461.61 g/mol
Exact Mass461.30
IUPAC Name2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
SMILESCCC(CC)COC(=O)[C@@H]1C[C@H]2C/C(=C/Cc3nn[nH]n3)CC[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H39N5O4/c1-6-16(7-2)15-32-22(30)20-13-19-12-17(9-11-21-25-27-28-26-21)8-10-18(19)14-29(20)23(31)33-24(3,4)5/h9,16,18-20H,6-8,10-15H2,1-5H3,(H,25,26,27,28)/b17-9+/t18-,19+,20-/m0/s1
InChIKeyAAWLZHXHHKZRFL-PCQQMKMSSA-N
XLogP4.07
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-(2-ethylbutyl) 2-O-methyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate;hydrochloride
CID 74223059
2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6R,8aR)-6-[2-[2-(acetyloxymethyl)tetrazol-5-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 168971654
2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
CID 162432833
3-O-ethyl 2-O-methyl (3S,4aS,6S,8aR)-6-(2H-tetrazol-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10713997
1-O-tert-butyl 2-O-methyl (4R)-4-carbamothioylpyrrolidine-1,2-dicarboxylate
CID 170299525
tert-butyl (2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 122580563
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
CID 172763853
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate
CID 67586796
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10714989
2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 90869138

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate (CID 162432824) is 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate is CCC(CC)COC(=O)[C@@H]1C[C@H]2C/C(=C/Cc3nn[nH]n3)CC[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
The InChIKey is AAWLZHXHHKZRFL-PCQQMKMSSA-N. The full InChI is InChI=1S/C24H39N5O4/c1-6-16(7-2)15-32-22(30)20-13-19-12-17(9-11-21-25-27-28-26-21)8-10-18(19)14-29(20)23(31)33-24(3,4)5/h9,16,18-20H,6-8,10-15H2,1-5H3,(H,25,26,27,28)/b17-9+/t18-,19+,20-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate?
2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate has a molecular weight of 461.61 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-(2-ethylbutyl) (3S,4aR,6E,8aR)-6-[2-(2H-tetrazol-5-yl)ethylidene]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 162432824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).