[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone

C26H27NO4 — CID 175642946

IUPAC[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone
SMILESCOc1cc(OC)cc(-c2cccc3cc(C(=O)N4C[C@H]5CC(O)C[C@H]5C4)ccc23)c1
InChIInChI=1S/C26H27NO4/c1-30-22-11-18(12-23(13-22)31-2)24-5-3-4-16-8-17(6-7-25(16)24)26(29)27-14-19-9-21(28)10-20(19)15-27/h3-8,11-13,19-21,28H,9-10,14-15H2,1-2H3/t19-,20+,21?
InChIKeySLVJJIXKKFNTJY-WCRBZPEASA-N
MW417.51 g/mol
LogP4.37
Rot. Bonds4

About [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone

[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone (PubChem CID 175642946) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone
PubChem CID175642946
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone
SMILESCOc1cc(OC)cc(-c2cccc3cc(C(=O)N4C[C@H]5CC(O)C[C@H]5C4)ccc23)c1
InChIInChI=1S/C26H27NO4/c1-30-22-11-18(12-23(13-22)31-2)24-5-3-4-16-8-17(6-7-25(16)24)26(29)27-14-19-9-21(28)10-20(19)15-27/h3-8,11-13,19-21,28H,9-10,14-15H2,1-2H3/t19-,20+,21?
InChIKeySLVJJIXKKFNTJY-WCRBZPEASA-N
XLogP4.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone with MolForge

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-[5-(2-methoxypyrimidin-5-yl)naphthalen-2-yl]methanone
CID 172662609
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[5-(2-methoxyquinolin-3-yl)naphthalen-2-yl]methanone
CID 176501286
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 138810391
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone
CID 144818994
(5-bromonaphthalen-2-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 123575472
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate
CID 175644845
4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid
CID 154667112
3-azabicyclo[3.1.0]hexan-3-yl-(3-hydroxyphenyl)methanone
CID 84582108
4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzamide
CID 154667267
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxyphenyl)methanone;hydrochloride
CID 171713398

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone?
The IUPAC name of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone (CID 175642946) is [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone?
The canonical SMILES for [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone is COc1cc(OC)cc(-c2cccc3cc(C(=O)N4C[C@H]5CC(O)C[C@H]5C4)ccc23)c1.
What is the InChIKey of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone?
The InChIKey is SLVJJIXKKFNTJY-WCRBZPEASA-N. The full InChI is InChI=1S/C26H27NO4/c1-30-22-11-18(12-23(13-22)31-2)24-5-3-4-16-8-17(6-7-25(16)24)26(29)27-14-19-9-21(28)10-20(19)15-27/h3-8,11-13,19-21,28H,9-10,14-15H2,1-2H3/t19-,20+,21?.
What are the key properties of [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone?
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone is sourced from PubChem (CID 175642946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).