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

C18H30N6O3 — CID 177068782

IUPAC2-[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
SMILES[2H][C@@]1(C(=O)OCCN(C)C(C)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C18H30N6O3/c1-12(25)24(2)7-8-27-18(26)16-10-15-9-13(3-5-14(15)11-19-16)4-6-17-20-22-23-21-17/h13-16,19H,3-11H2,1-2H3,(H,20,21,22,23)/t13-,14+,15-,16+/m1/s1/i16D
InChIKeyKZPCAEBTRXFVOK-VROSPPLGSA-N
MW379.48 g/mol
LogP0.55
Rot. Bonds7

About 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

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 (PubChem CID 177068782) has the molecular formula C18H30N6O3 and a molecular weight of 379.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID177068782
Molecular FormulaC18H30N6O3
Molecular Weight379.48 g/mol
Exact Mass379.24
IUPAC Name2-[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
SMILES[2H][C@@]1(C(=O)OCCN(C)C(C)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C18H30N6O3/c1-12(25)24(2)7-8-27-18(26)16-10-15-9-13(3-5-14(15)11-19-16)4-6-17-20-22-23-21-17/h13-16,19H,3-11H2,1-2H3,(H,20,21,22,23)/t13-,14+,15-,16+/m1/s1/i16D
InChIKeyKZPCAEBTRXFVOK-VROSPPLGSA-N
XLogP0.55
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H][C@@]1(C(=O)OCCN(C)C(C)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of 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?
The InChIKey is KZPCAEBTRXFVOK-VROSPPLGSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-12(25)24(2)7-8-27-18(26)16-10-15-9-13(3-5-14(15)11-19-16)4-6-17-20-22-23-21-17/h13-16,19H,3-11H2,1-2H3,(H,20,21,22,23)/t13-,14+,15-,16+/m1/s1/i16D.
What are the key properties of 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?
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 has a molecular weight of 379.48 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177068782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).