[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone

C25H30N2O3 — CID 172672484

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(O)cc2)cc1)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C25H30N2O3/c28-22-9-7-18(8-10-22)17-3-5-19(6-4-17)25(30)27-15-20-13-23(26-11-1-2-12-26)24(29)14-21(20)16-27/h3-10,20-21,23-24,28-29H,1-2,11-16H2/t20-,21+,23-,24-/m1/s1
InChIKeyRDAUZKFZSXPSDY-CBJLPSGESA-N
MW406.53 g/mol
LogP3.37
Rot. Bonds3

About [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone (PubChem CID 172672484) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
PubChem CID172672484
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(O)cc2)cc1)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C25H30N2O3/c28-22-9-7-18(8-10-22)17-3-5-19(6-4-17)25(30)27-15-20-13-23(26-11-1-2-12-26)24(29)14-21(20)16-27/h3-10,20-21,23-24,28-29H,1-2,11-16H2/t20-,21+,23-,24-/m1/s1
InChIKeyRDAUZKFZSXPSDY-CBJLPSGESA-N
XLogP3.37
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 172667729
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone
CID 172669997
[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone
CID 172673874
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-hydroxyphenyl)methanone
CID 79411207
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid
CID 172911109
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 172673483
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one
CID 172658717
[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-tert-butylpyrrol-3-yl)methanone
CID 172663796
[4-(4-methylsulfanylphenyl)phenyl]-(3-piperidin-1-ylazetidin-1-yl)methanone
CID 119071128
2-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carboxamide;formic acid
CID 172909936
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid
CID 172913158
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
CID 176799603

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone (CID 172672484) is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone is O=C(c1ccc(-c2ccc(O)cc2)cc1)N1C[C@H]2C[C@@H](N3CCCC3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone?
The InChIKey is RDAUZKFZSXPSDY-CBJLPSGESA-N. The full InChI is InChI=1S/C25H30N2O3/c28-22-9-7-18(8-10-22)17-3-5-19(6-4-17)25(30)27-15-20-13-23(26-11-1-2-12-26)24(29)14-21(20)16-27/h3-10,20-21,23-24,28-29H,1-2,11-16H2/t20-,21+,23-,24-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone has a molecular weight of 406.53 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(4-hydroxyphenyl)phenyl]methanone is sourced from PubChem (CID 172672484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).