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

C22H33N3O3 — CID 72886029

IUPACethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ccnc(C)c1)C2
InChIInChI=1S/C22H33N3O3/c1-3-28-21(26)22-7-4-19(24-10-12-27-13-11-24)15-18(22)6-9-25(16-22)20-5-8-23-17(2)14-20/h5,8,14,18-19H,3-4,6-7,9-13,15-16H2,1-2H3/t18-,19-,22-/m1/s1
InChIKeyHCEUSWDCOGOSHR-WOIUINJBSA-N
MW387.52 g/mol
LogP2.65
Rot. Bonds4

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

ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate (PubChem CID 72886029) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
PubChem CID72886029
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nameethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ccnc(C)c1)C2
InChIInChI=1S/C22H33N3O3/c1-3-28-21(26)22-7-4-19(24-10-12-27-13-11-24)15-18(22)6-9-25(16-22)20-5-8-23-17(2)14-20/h5,8,14,18-19H,3-4,6-7,9-13,15-16H2,1-2H3/t18-,19-,22-/m1/s1
InChIKeyHCEUSWDCOGOSHR-WOIUINJBSA-N
XLogP2.65
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
(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-[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,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-(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
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
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415
3-methyl-1-(2-methyl-4-pyridinyl)pyrrolidin-3-ol
CID 104924644
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
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
3-amino-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325393

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The IUPAC name of 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) is ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.
What is the SMILES notation for ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The canonical SMILES for ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate is CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1ccnc(C)c1)C2.
What is the InChIKey of ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The InChIKey is HCEUSWDCOGOSHR-WOIUINJBSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-3-28-21(26)22-7-4-19(24-10-12-27-13-11-24)15-18(22)6-9-25(16-22)20-5-8-23-17(2)14-20/h5,8,14,18-19H,3-4,6-7,9-13,15-16H2,1-2H3/t18-,19-,22-/m1/s1.
What are the key properties of ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 72886029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).