5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile

C26H24FN3O2 — CID 158344348

IUPAC5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(CC(=O)C(O)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)cn1
InChIInChI=1S/C26H24FN3O2/c27-20-2-4-24-23(12-20)22(5-6-29-24)18-8-16-10-19(11-17(16)9-18)26(32)25(31)7-15-1-3-21(13-28)30-14-15/h1-6,12,14,16-19,26,32H,7-11H2/t16-,17+,18?,19?,26?
InChIKeyMGOMNXRGWLDSDY-OEKDIVOYSA-N
MW429.50 g/mol
LogP4.33
Rot. Bonds5

About 5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile

5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile (PubChem CID 158344348) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile
PubChem CID158344348
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(CC(=O)C(O)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)cn1
InChIInChI=1S/C26H24FN3O2/c27-20-2-4-24-23(12-20)22(5-6-29-24)18-8-16-10-19(11-17(16)9-18)26(32)25(31)7-15-1-3-21(13-28)30-14-15/h1-6,12,14,16-19,26,32H,7-11H2/t16-,17+,18?,19?,26?
InChIKeyMGOMNXRGWLDSDY-OEKDIVOYSA-N
XLogP4.33
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one
CID 159379240
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-prop-1-ynyl-3-pyridinyl)butan-2-one;6-bromopyridin-3-amine;prop-1-yne;6-prop-1-ynylpyridin-3-amine
CID 158569282
2-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-prop-1-ynyl-3-pyridinyl)propanamide
CID 155016477
3-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(5-chloro-2-pyridinyl)-4-hydroxybutan-2-one;3-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-chloro-3-pyridinyl)-4-hydroxybutan-2-one;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(5-ethynyl-2-pyridinyl)-4-hydroxybutan-2-one;3-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-ethynyl-3-pyridinyl)-3-hydroxybutan-2-one;3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-(6-ethynyl-3-pyridinyl)-4-hydroxybutan-2-one;5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-hydroxy-2-oxobutyl]pyridine-2-carbonitrile;6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-hydroxy-2-oxobutyl]pyridine-3-carbonitrile
CID 163965518
6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile
CID 158852110
ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016691
methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016560
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid
CID 155087987
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 147503377
6-[3-[(3aS,6aR)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile
CID 158089922
6-[3-[(3aR,6aS)-2-fluoro-5-(6-fluoroquinolin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile;1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-3-(5-chloro-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-3-(6-chloro-3-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one;1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-3-(6-ethynyl-3-pyridinyl)propan-2-one;5-[3-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-2-carbonitrile;6-[3-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]-2-oxopropyl]pyridine-3-carbonitrile
CID 163692930
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 155016575

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile (CID 158344348) is 5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile is N#Cc1ccc(CC(=O)C(O)C2C[C@H]3CC(c4ccnc5ccc(F)cc45)C[C@H]3C2)cn1.
What is the InChIKey of 5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile?
The InChIKey is MGOMNXRGWLDSDY-OEKDIVOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c27-20-2-4-24-23(12-20)22(5-6-29-24)18-8-16-10-19(11-17(16)9-18)26(32)25(31)7-15-1-3-21(13-28)30-14-15/h1-6,12,14,16-19,26,32H,7-11H2/t16-,17+,18?,19?,26?.
What are the key properties of 5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile?
5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile has a molecular weight of 429.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-hydroxy-2-oxopropyl]pyridine-2-carbonitrile is sourced from PubChem (CID 158344348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).