[(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

C20H34N6O4 — CID 177068645

IUPAC[(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
SMILES[2H][C@@]1(C(=O)OCC[C@H](C)OC(=O)NCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C20H34N6O4/c1-3-21-20(28)30-13(2)8-9-29-19(27)17-11-16-10-14(4-6-15(16)12-22-17)5-7-18-23-25-26-24-18/h13-17,22H,3-12H2,1-2H3,(H,21,28)(H,23,24,25,26)/t13-,14+,15-,16+,17-/m0/s1/i17D
InChIKeyASDLDOAUNTXMQS-HWSWZTETSA-N
MW423.54 g/mol
LogP1.59
Rot. Bonds9

About [(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

[(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 (PubChem CID 177068645) has the molecular formula C20H34N6O4 and a molecular weight of 423.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID177068645
Molecular FormulaC20H34N6O4
Molecular Weight423.54 g/mol
Exact Mass423.27
IUPAC Name[(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
SMILES[2H][C@@]1(C(=O)OCC[C@H](C)OC(=O)NCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C20H34N6O4/c1-3-21-20(28)30-13(2)8-9-29-19(27)17-11-16-10-14(4-6-15(16)12-22-17)5-7-18-23-25-26-24-18/h13-17,22H,3-12H2,1-2H3,(H,21,28)(H,23,24,25,26)/t13-,14+,15-,16+,17-/m0/s1/i17D
InChIKeyASDLDOAUNTXMQS-HWSWZTETSA-N
XLogP1.59
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [2H][C@@]1(C(=O)OCC[C@H](C)OC(=O)NCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of [(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?
The InChIKey is ASDLDOAUNTXMQS-HWSWZTETSA-N. The full InChI is InChI=1S/C20H34N6O4/c1-3-21-20(28)30-13(2)8-9-29-19(27)17-11-16-10-14(4-6-15(16)12-22-17)5-7-18-23-25-26-24-18/h13-17,22H,3-12H2,1-2H3,(H,21,28)(H,23,24,25,26)/t13-,14+,15-,16+,17-/m0/s1/i17D.
What are the key properties of [(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?
[(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 has a molecular weight of 423.54 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 177068645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).