8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one

C25H28N2O3 — CID 135368855

IUPAC8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cccc(C(=O)CN3C[C@@H]4CC(O)(Cc5ccccc5)C[C@@H]4C3)c2N1
InChIInChI=1S/C25H28N2O3/c28-22(21-8-4-7-18-9-10-23(29)26-24(18)21)16-27-14-19-12-25(30,13-20(19)15-27)11-17-5-2-1-3-6-17/h1-8,19-20,30H,9-16H2,(H,26,29)/t19-,20+,25?
InChIKeyMUDBDYGSQGQHEV-WPUZRXDDSA-N
MW404.51 g/mol
LogP3.07
Rot. Bonds5

About 8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one

8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 135368855) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID135368855
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cccc(C(=O)CN3C[C@@H]4CC(O)(Cc5ccccc5)C[C@@H]4C3)c2N1
InChIInChI=1S/C25H28N2O3/c28-22(21-8-4-7-18-9-10-23(29)26-24(18)21)16-27-14-19-12-25(30,13-20(19)15-27)11-17-5-2-1-3-6-17/h1-8,19-20,30H,9-16H2,(H,26,29)/t19-,20+,25?
InChIKeyMUDBDYGSQGQHEV-WPUZRXDDSA-N
XLogP3.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one (CID 135368855) is 8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cccc(C(=O)CN3C[C@@H]4CC(O)(Cc5ccccc5)C[C@@H]4C3)c2N1.
What is the InChIKey of 8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is MUDBDYGSQGQHEV-WPUZRXDDSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-22(21-8-4-7-18-9-10-23(29)26-24(18)21)16-27-14-19-12-25(30,13-20(19)15-27)11-17-5-2-1-3-6-17/h1-8,19-20,30H,9-16H2,(H,26,29)/t19-,20+,25?.
What are the key properties of 8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one?
8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 404.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 135368855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).