(3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one

C17H17N3O4 — CID 99607984

IUPAC(3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
SMILESO=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)N2CCCC[C@@H]12
InChIInChI=1S/C17H17N3O4/c21-17-13-7-3-4-10-19(13)16(18-17)15-9-8-14(24-15)11-5-1-2-6-12(11)20(22)23/h1-2,5-6,8-9,13,16H,3-4,7,10H2,(H,18,21)/t13-,16+/m0/s1
InChIKeyZPTQRAKNKSXTSO-XJKSGUPXSA-N
MW327.34 g/mol
LogP2.84
Rot. Bonds3

About (3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one

(3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (PubChem CID 99607984) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one.

Molecular Properties

Compound Name(3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
PubChem CID99607984
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
SMILESO=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)N2CCCC[C@@H]12
InChIInChI=1S/C17H17N3O4/c21-17-13-7-3-4-10-19(13)16(18-17)15-9-8-14(24-15)11-5-1-2-6-12(11)20(22)23/h1-2,5-6,8-9,13,16H,3-4,7,10H2,(H,18,21)/t13-,16+/m0/s1
InChIKeyZPTQRAKNKSXTSO-XJKSGUPXSA-N
XLogP2.84
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
CID 102554284
(2R)-2-[5-(2-nitrophenyl)furan-2-yl]-3-phenyl-1,2-dihydroquinazolin-4-one
CID 999793
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
CID 60525800
3-(5-chloro-2-nitrophenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
CID 71870854
3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
CID 60525795
(4S)-6,7-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125433131
(2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 9012114
N,1-dimethyl-N-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-4-amine
CID 782059
2-[5-(2-nitrophenyl)furan-2-yl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770690
1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 874866
(4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100526942
(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol
CID 7443091

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The IUPAC name of (3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (CID 99607984) is (3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one.
What is the SMILES notation for (3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The canonical SMILES for (3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one is O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)N2CCCC[C@@H]12.
What is the InChIKey of (3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
The InChIKey is ZPTQRAKNKSXTSO-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-17-13-7-3-4-10-19(13)16(18-17)15-9-8-14(24-15)11-5-1-2-6-12(11)20(22)23/h1-2,5-6,8-9,13,16H,3-4,7,10H2,(H,18,21)/t13-,16+/m0/s1.
What are the key properties of (3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one?
(3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one has a molecular weight of 327.34 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-[5-(2-nitrophenyl)furan-2-yl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one is sourced from PubChem (CID 99607984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).