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

C24H35FN2O3 — CID 146046919

IUPACethyl (4aR,6S,8aS)-2-[(3-fluoro-2-methylphenyl)methyl]-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(Cc1cccc(F)c1C)C2
InChIInChI=1S/C24H35FN2O3/c1-3-30-23(28)24-9-7-21(27-11-13-29-14-12-27)15-20(24)8-10-26(17-24)16-19-5-4-6-22(25)18(19)2/h4-6,20-21H,3,7-17H2,1-2H3/t20-,21+,24-/m1/s1
InChIKeyPPTICZGOICYVCY-ZFGGDYGUSA-N
MW418.55 g/mol
LogP3.39
Rot. Bonds5

About 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

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 (PubChem CID 146046919) has the molecular formula C24H35FN2O3 and a molecular weight of 418.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (4aR,6S,8aS)-2-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
PubChem CID146046919
Molecular FormulaC24H35FN2O3
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Nameethyl (4aR,6S,8aS)-2-[(3-fluoro-2-methylphenyl)methyl]-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(Cc1cccc(F)c1C)C2
InChIInChI=1S/C24H35FN2O3/c1-3-30-23(28)24-9-7-21(27-11-13-29-14-12-27)15-20(24)8-10-26(17-24)16-19-5-4-6-22(25)18(19)2/h4-6,20-21H,3,7-17H2,1-2H3/t20-,21+,24-/m1/s1
InChIKeyPPTICZGOICYVCY-ZFGGDYGUSA-N
XLogP3.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
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
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(2-methylphenyl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 56890516
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
4-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole
CID 156605828
1-[(3-fluoro-2-methylphenyl)methyl]piperidin-4-amine
CID 11368047
(4aR,6S,8aS)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
CID 154922440
(4aR,6S,8aS)-N-(2-hydroxyethyl)-2-(2-methylbenzoyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154564339
(4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
CID 154921632
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(thiophen-3-ylmethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 56899919
ethyl 1-[(2,3-difluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
CID 45183792
4-[3-(2,6-difluorophenyl)cyclohexyl]morpholine
CID 175591824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(Cc1cccc(F)c1C)C2.
What is the InChIKey of 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?
The InChIKey is PPTICZGOICYVCY-ZFGGDYGUSA-N. The full InChI is InChI=1S/C24H35FN2O3/c1-3-30-23(28)24-9-7-21(27-11-13-29-14-12-27)15-20(24)8-10-26(17-24)16-19-5-4-6-22(25)18(19)2/h4-6,20-21H,3,7-17H2,1-2H3/t20-,21+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 418.55 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146046919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).