[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H32F3NO4 — CID 152820014

IUPAC[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOC1COCCC1C[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C25H32F3NO4/c1-31-21-15-32-8-5-18(21)10-16-11-22-24(13-16,6-9-33-22)23(30)29-7-4-17-2-3-20(25(26,27)28)12-19(17)14-29/h2-3,12,16,18,21-22H,4-11,13-15H2,1H3/t16-,18?,21?,22-,24-/m1/s1
InChIKeySTIMXOWZNAORAK-JABMMPTISA-N
MW467.53 g/mol
LogP4.22
Rot. Bonds4

About [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 152820014) has the molecular formula C25H32F3NO4 and a molecular weight of 467.53 g/mol. Its IUPAC name is [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID152820014
Molecular FormulaC25H32F3NO4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOC1COCCC1C[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C25H32F3NO4/c1-31-21-15-32-8-5-18(21)10-16-11-22-24(13-16,6-9-33-22)23(30)29-7-4-17-2-3-20(25(26,27)28)12-19(17)14-29/h2-3,12,16,18,21-22H,4-11,13-15H2,1H3/t16-,18?,21?,22-,24-/m1/s1
InChIKeySTIMXOWZNAORAK-JABMMPTISA-N
XLogP4.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 159338756
[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
CID 160762523
benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate
CID 147588110
[(3aS,5S,6aR)-5-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71768689
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550
[(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 157327618
[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(morpholine-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 158961192
1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one
CID 159418475
2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 72946380
[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 147205313
(3-methylphenyl)methyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 161156399
2-methoxyethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;oxan-4-ylmethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;bis(propyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 162096409

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 152820014) is [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COC1COCCC1C[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is STIMXOWZNAORAK-JABMMPTISA-N. The full InChI is InChI=1S/C25H32F3NO4/c1-31-21-15-32-8-5-18(21)10-16-11-22-24(13-16,6-9-33-22)23(30)29-7-4-17-2-3-20(25(26,27)28)12-19(17)14-29/h2-3,12,16,18,21-22H,4-11,13-15H2,1H3/t16-,18?,21?,22-,24-/m1/s1.
What are the key properties of [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 467.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 152820014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).