(5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C20H33N5O4 — CID 177068810

IUPAC(5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILES[2H][C@@]1(C(=O)OCCCCC(=O)OCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C20H33N5O4/c1-2-28-19(26)5-3-4-10-29-20(27)17-12-16-11-14(6-8-15(16)13-21-17)7-9-18-22-24-25-23-18/h14-17,21H,2-13H2,1H3,(H,22,23,24,25)/t14-,15+,16-,17+/m1/s1/i17D
InChIKeyCXZQMWSXROSULM-QDSQYIBKSA-N
MW408.52 g/mol
LogP1.80
Rot. Bonds10

About (5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

(5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 177068810) has the molecular formula C20H33N5O4 and a molecular weight of 408.52 g/mol. Its IUPAC name is (5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID177068810
Molecular FormulaC20H33N5O4
Molecular Weight408.52 g/mol
Exact Mass408.26
IUPAC Name(5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILES[2H][C@@]1(C(=O)OCCCCC(=O)OCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C20H33N5O4/c1-2-28-19(26)5-3-4-10-29-20(27)17-12-16-11-14(6-8-15(16)13-21-17)7-9-18-22-24-25-23-18/h14-17,21H,2-13H2,1H3,(H,22,23,24,25)/t14-,15+,16-,17+/m1/s1/i17D
InChIKeyCXZQMWSXROSULM-QDSQYIBKSA-N
XLogP1.80
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

3-(2-propylpentanoyloxy)propyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 177068680
2-[acetyl(methyl)amino]ethyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 177068782
[3-acetyloxy-2-(acetyloxymethyl)propyl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 177068857
[(3S)-3-(ethylcarbamoyloxy)butyl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 177068645
[(2S)-5-amino-5-oxopentan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 177068844
[(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 177068866
[(2R)-4-ethoxy-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
CID 177068784
[3-(ethylamino)-3-oxopropyl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
CID 177068693
[(2R)-1-ethoxy-1-oxopropan-2-yl] (3S)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 168971577
2-[(2-benzamidoacetyl)-methylamino]ethyl (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 177068678
(3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 68766849
[(2S)-2-benzamido-3-ethoxy-3-oxopropyl] (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 170194486

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of (5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 177068810) is (5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for (5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for (5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is [2H][C@@]1(C(=O)OCCCCC(=O)OCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of (5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is CXZQMWSXROSULM-QDSQYIBKSA-N. The full InChI is InChI=1S/C20H33N5O4/c1-2-28-19(26)5-3-4-10-29-20(27)17-12-16-11-14(6-8-15(16)13-21-17)7-9-18-22-24-25-23-18/h14-17,21H,2-13H2,1H3,(H,22,23,24,25)/t14-,15+,16-,17+/m1/s1/i17D.
What are the key properties of (5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
(5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 177068810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).