[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

C21H33N5O6 — CID 177068857

IUPAC[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
SMILES[2H][C@@]1(C(=O)OCC(COC(C)=O)COC(C)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C21H33N5O6/c1-13(27)30-10-16(11-31-14(2)28)12-32-21(29)19-8-18-7-15(3-5-17(18)9-22-19)4-6-20-23-25-26-24-20/h15-19,22H,3-12H2,1-2H3,(H,23,24,25,26)/t15-,17+,18-,19+/m1/s1/i19D
InChIKeyDQQJLWSHPLKDQB-KERCACLBSA-N
MW452.53 g/mol
LogP0.81
Rot. Bonds10

About [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

[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 (PubChem CID 177068857) has the molecular formula C21H33N5O6 and a molecular weight of 452.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177068857
Molecular FormulaC21H33N5O6
Molecular Weight452.53 g/mol
Exact Mass452.25
IUPAC Name[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
SMILES[2H][C@@]1(C(=O)OCC(COC(C)=O)COC(C)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C21H33N5O6/c1-13(27)30-10-16(11-31-14(2)28)12-32-21(29)19-8-18-7-15(3-5-17(18)9-22-19)4-6-20-23-25-26-24-20/h15-19,22H,3-12H2,1-2H3,(H,23,24,25,26)/t15-,17+,18-,19+/m1/s1/i19D
InChIKeyDQQJLWSHPLKDQB-KERCACLBSA-N
XLogP0.81
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [2H][C@@]1(C(=O)OCC(COC(C)=O)COC(C)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of [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?
The InChIKey is DQQJLWSHPLKDQB-KERCACLBSA-N. The full InChI is InChI=1S/C21H33N5O6/c1-13(27)30-10-16(11-31-14(2)28)12-32-21(29)19-8-18-7-15(3-5-17(18)9-22-19)4-6-20-23-25-26-24-20/h15-19,22H,3-12H2,1-2H3,(H,23,24,25,26)/t15-,17+,18-,19+/m1/s1/i19D.
What are the key properties of [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?
[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 has a molecular weight of 452.53 g/mol, XLogP of 0.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177068857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).