ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate

C20H30N4O3 — CID 70724775

IUPACethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1cnccn1)C2
InChIInChI=1S/C20H30N4O3/c1-2-27-19(25)20-5-3-17(23-9-11-26-12-10-23)13-16(20)4-8-24(15-20)18-14-21-6-7-22-18/h6-7,14,16-17H,2-5,8-13,15H2,1H3/t16-,17-,20-/m1/s1
InChIKeyQHDIYIJVNXAIBU-MBOZVWFJSA-N
MW374.49 g/mol
LogP1.74
Rot. Bonds4

About ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate

ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate (PubChem CID 70724775) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
PubChem CID70724775
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Nameethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1cnccn1)C2
InChIInChI=1S/C20H30N4O3/c1-2-27-19(25)20-5-3-17(23-9-11-26-12-10-23)13-16(20)4-8-24(15-20)18-14-21-6-7-22-18/h6-7,14,16-17H,2-5,8-13,15H2,1H3/t16-,17-,20-/m1/s1
InChIKeyQHDIYIJVNXAIBU-MBOZVWFJSA-N
XLogP1.74
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate with MolForge

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Related Compounds

ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
CID 72886029
(4aR,6R,8aS)-2-(2-methylpyrimidin-4-yl)-6-morpholin-4-yl-N-propyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 162630092
ethyl (4aR,6S,8aS)-2-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
CID 146046919
ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid
CID 154923026
(4aR,6S,8aS)-2-(4-ethyl-5-methylpyrimidin-2-yl)-N-(2-hydroxyethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 157013444
(4aR,6R,8aS)-6-morpholin-4-yl-N-propyl-2-(7H-purin-6-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 162638917
(4aR,6S,8aS)-2-(6-cyano-2-pyridinyl)-N-cyclobutyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 162638912
4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-(6-methylpyridazin-3-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133128451
2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]pyridine-3-carboxamide
CID 72916193
4-[(4aR,6R,8aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 135103825
4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72843000
N-[(3-hydroxy-1-pyrazin-2-ylpyrrolidin-3-yl)methyl]-N-methyl-2-(oxan-4-yl)acetamide
CID 110123845

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The IUPAC name of ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate (CID 70724775) is ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.
What is the SMILES notation for ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The canonical SMILES for ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate is CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1cnccn1)C2.
What is the InChIKey of ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The InChIKey is QHDIYIJVNXAIBU-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-2-27-19(25)20-5-3-17(23-9-11-26-12-10-23)13-16(20)4-8-24(15-20)18-14-21-6-7-22-18/h6-7,14,16-17H,2-5,8-13,15H2,1H3/t16-,17-,20-/m1/s1.
What are the key properties of ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate has a molecular weight of 374.49 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 70724775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).