(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione

C48H40N6O7 — CID 158982823

IUPAC(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione
SMILESO=C1CCc2ncccc21.O=C1c2ccccc2C(=O)N1[C@@H]1CCc2c1ccc[n+]2[O-].O=C1c2ccccc2C(=O)N1[C@@H]1CCc2ncccc21.O[C@H]1CCc2ncccc21
InChIInChI=1S/C16H12N2O3.C16H12N2O2.C8H9NO.C8H7NO/c19-15-10-4-1-2-5-11(10)16(20)18(15)14-8-7-13-12(14)6-3-9-17(13)21;19-15-10-4-1-2-5-11(10)16(20)18(15)14-8-7-13-12(14)6-3-9-17-13;2*10-8-4-3-7-6(8)2-1-5-9-7/h1-6,9,14H,7-8H2;1-6,9,14H,7-8H2;1-2,5,8,10H,3-4H2;1-2,5H,3-4H2/t2*14-;8-;/m110./s1
InChIKeyJPFFRDWVVRXAKO-PZWMUZNXSA-N
MW812.88 g/mol
LogP6.24
Rot. Bonds2

About (5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione

(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione (PubChem CID 158982823) has the molecular formula C48H40N6O7 and a molecular weight of 812.88 g/mol. Its IUPAC name is (5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione
PubChem CID158982823
Molecular FormulaC48H40N6O7
Molecular Weight812.88 g/mol
Exact Mass812.30
IUPAC Name(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione
SMILESO=C1CCc2ncccc21.O=C1c2ccccc2C(=O)N1[C@@H]1CCc2c1ccc[n+]2[O-].O=C1c2ccccc2C(=O)N1[C@@H]1CCc2ncccc21.O[C@H]1CCc2ncccc21
InChIInChI=1S/C16H12N2O3.C16H12N2O2.C8H9NO.C8H7NO/c19-15-10-4-1-2-5-11(10)16(20)18(15)14-8-7-13-12(14)6-3-9-17(13)21;19-15-10-4-1-2-5-11(10)16(20)18(15)14-8-7-13-12(14)6-3-9-17-13;2*10-8-4-3-7-6(8)2-1-5-9-7/h1-6,9,14H,7-8H2;1-6,9,14H,7-8H2;1-2,5,8,10H,3-4H2;1-2,5H,3-4H2/t2*14-;8-;/m110./s1
InChIKeyJPFFRDWVVRXAKO-PZWMUZNXSA-N
XLogP6.24
TPSA177.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.88
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione?
The IUPAC name of (5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione (CID 158982823) is (5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione.
What is the SMILES notation for (5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione?
The canonical SMILES for (5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione is O=C1CCc2ncccc21.O=C1c2ccccc2C(=O)N1[C@@H]1CCc2c1ccc[n+]2[O-].O=C1c2ccccc2C(=O)N1[C@@H]1CCc2ncccc21.O[C@H]1CCc2ncccc21.
What is the InChIKey of (5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione?
The InChIKey is JPFFRDWVVRXAKO-PZWMUZNXSA-N. The full InChI is InChI=1S/C16H12N2O3.C16H12N2O2.C8H9NO.C8H7NO/c19-15-10-4-1-2-5-11(10)16(20)18(15)14-8-7-13-12(14)6-3-9-17(13)21;19-15-10-4-1-2-5-11(10)16(20)18(15)14-8-7-13-12(14)6-3-9-17-13;2*10-8-4-3-7-6(8)2-1-5-9-7/h1-6,9,14H,7-8H2;1-6,9,14H,7-8H2;1-2,5,8,10H,3-4H2;1-2,5H,3-4H2/t2*14-;8-;/m110./s1.
What are the key properties of (5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione?
(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione has a molecular weight of 812.88 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-ol;6,7-dihydrocyclopenta[b]pyridin-5-one;2-[(5R)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]isoindole-1,3-dione;2-[(5R)-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 158982823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).