6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one

C24H26N2O4 — CID 170560933

IUPAC6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(=O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)ccc2N1
InChIInChI=1S/C24H26N2O4/c27-22(17-6-8-21-16(10-17)7-9-23(28)25-21)14-26-13-18-11-20(12-24(18,29)15-26)30-19-4-2-1-3-5-19/h1-6,8,10,18,20,29H,7,9,11-15H2,(H,25,28)/t18-,20+,24-/m1/s1
InChIKeyBLZBUQXFDJSEKN-LJFZDNNRSA-N
MW406.48 g/mol
LogP2.66
Rot. Bonds5

About 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one

6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 170560933) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID170560933
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(=O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)ccc2N1
InChIInChI=1S/C24H26N2O4/c27-22(17-6-8-21-16(10-17)7-9-23(28)25-21)14-26-13-18-11-20(12-24(18,29)15-26)30-19-4-2-1-3-5-19/h1-6,8,10,18,20,29H,7,9,11-15H2,(H,25,28)/t18-,20+,24-/m1/s1
InChIKeyBLZBUQXFDJSEKN-LJFZDNNRSA-N
XLogP2.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one
CID 174185830
6-[(1R)-2-[(3aS,5S,6aR)-5-(2,5-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
CID 170560897
7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 174185831
6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
CID 170560936
6-[1-(2-oxo-3-phenoxypropyl)azetidin-3-yl]oxy-3,4-dihydro-1H-quinolin-2-one
CID 90054127
ethyl 4-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperazine-1-carboxylate
CID 13136738
ethyl 4-[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperazine-1-carboxylate;hydrochloride
CID 13136739
6-(2-phenylsulfanylacetyl)-3,4-dihydro-1H-quinolin-2-one
CID 2801269
7-[2-(4-benzylpiperidin-1-yl)acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 21465114
6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one
CID 174185814
benzyl (3aR,5R,6aS)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175798417
6-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 154738912

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one (CID 170560933) is 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(=O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)ccc2N1.
What is the InChIKey of 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BLZBUQXFDJSEKN-LJFZDNNRSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-22(17-6-8-21-16(10-17)7-9-23(28)25-21)14-26-13-18-11-20(12-24(18,29)15-26)30-19-4-2-1-3-5-19/h1-6,8,10,18,20,29H,7,9,11-15H2,(H,25,28)/t18-,20+,24-/m1/s1.
What are the key properties of 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 406.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 170560933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).