[(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium

C25H21N4O3+ — CID 58781444

IUPAC[(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium
SMILESO=C(c1ccccc1)[C@H](c1ccccn1)[C@@H]([NH2+]c1ccccn1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H20N4O3/c30-25(18-10-2-1-3-11-18)23(20-13-6-8-16-26-20)24(28-22-15-7-9-17-27-22)19-12-4-5-14-21(19)29(31)32/h1-17,23-24H,(H,27,28)/p+1/t23-,24+/m1/s1
InChIKeyBGLUDZCMHGAJKY-RPWUZVMVSA-O
MW425.47 g/mol
LogP3.99
Rot. Bonds8

About [(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium

[(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium (PubChem CID 58781444) has the molecular formula C25H21N4O3+ and a molecular weight of 425.47 g/mol. Its IUPAC name is [(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium.

Molecular Properties

Compound Name[(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium
PubChem CID58781444
Molecular FormulaC25H21N4O3+
Molecular Weight425.47 g/mol
Exact Mass425.16
IUPAC Name[(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium
SMILESO=C(c1ccccc1)[C@H](c1ccccn1)[C@@H]([NH2+]c1ccccn1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H20N4O3/c30-25(18-10-2-1-3-11-18)23(20-13-6-8-16-26-20)24(28-22-15-7-9-17-27-22)19-12-4-5-14-21(19)29(31)32/h1-17,23-24H,(H,27,28)/p+1/t23-,24+/m1/s1
InChIKeyBGLUDZCMHGAJKY-RPWUZVMVSA-O
XLogP3.99
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.99
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

(R)-(2-nitrophenyl)-pyridin-2-ylmethanol
CID 98041201
2-[(1R,2R)-1,2-dichloro-2-(2-nitrophenyl)ethyl]pyridine
CID 7142020
2-bromo-3-hydroxy-3-(2-nitrophenyl)-1-phenylpropan-1-one
CID 50901136
1-(3-methyl-4-nitrophenyl)-2-pyridin-2-ylpropan-1-one
CID 66446209
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(1R,2R,3S)-3-(2-nitrophenyl)-1-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol
CID 58781446
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide
CID 88806673
2-(2-nitrophenyl)-2-(sulfonylamino)acetic acid
CID 174864899
4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide
CID 17402957
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium?
The IUPAC name of [(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium (CID 58781444) is [(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium.
What is the SMILES notation for [(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium?
The canonical SMILES for [(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium is O=C(c1ccccc1)[C@H](c1ccccn1)[C@@H]([NH2+]c1ccccn1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium?
The InChIKey is BGLUDZCMHGAJKY-RPWUZVMVSA-O. The full InChI is InChI=1S/C25H20N4O3/c30-25(18-10-2-1-3-11-18)23(20-13-6-8-16-26-20)24(28-22-15-7-9-17-27-22)19-12-4-5-14-21(19)29(31)32/h1-17,23-24H,(H,27,28)/p+1/t23-,24+/m1/s1.
What are the key properties of [(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium?
[(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium has a molecular weight of 425.47 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2-nitrophenyl)-3-oxo-3-phenyl-2-pyridin-2-ylpropyl]-pyridin-2-ylazanium is sourced from PubChem (CID 58781444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).