N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide

C20H21N5O3 — CID 162624519

IUPACN-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide
SMILES[H]/N=C(\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C20H21N5O3/c21-18(23-19(26)15-8-10-22-11-9-15)17-7-6-16-12-24(17)20(27)25(16)28-13-14-4-2-1-3-5-14/h1-5,8-11,16-17H,6-7,12-13H2,(H2,21,23,26)/t16-,17+/m1/s1
InChIKeyZCGJKXDFYWUSQX-SJORKVTESA-N
MW379.42 g/mol
LogP2.19
Rot. Bonds5

About N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide

N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide (PubChem CID 162624519) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide
PubChem CID162624519
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide
SMILES[H]/N=C(\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C20H21N5O3/c21-18(23-19(26)15-8-10-22-11-9-15)17-7-6-16-12-24(17)20(27)25(16)28-13-14-4-2-1-3-5-14/h1-5,8-11,16-17H,6-7,12-13H2,(H2,21,23,26)/t16-,17+/m1/s1
InChIKeyZCGJKXDFYWUSQX-SJORKVTESA-N
XLogP2.19
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[(2s,5r)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl](imino)methyl]isonicotinamide
CID 162624364
N-[[(2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl](imino)methyl]nicotinamide
CID 162624520
N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166061090
N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 166061091
N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174146626
N-[amino-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 174146628
sodium (2s,5r)-2-(N-isonicotinoylcarbamimidoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate
CID 162624475
(4S,6S)-2-oxo-3-phenylmethoxy-N-pyridin-4-yl-1,3-diazabicyclo[2.2.1]heptane-6-carboxamide
CID 58530105
(2S,5R)-6-(Benzyloxy)-7-oxo-N-pyridin-4-yl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 58530129
(2S,5R)-6-(Benzyloxy)-N-[2-(dimethylamino)pyridin-4-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 58530144
CID 58530145
CID 58530145
Benzyl 4-[[[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 58933805

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide (CID 162624519) is N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide is [H]/N=C(\NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide?
The InChIKey is ZCGJKXDFYWUSQX-SJORKVTESA-N. The full InChI is InChI=1S/C20H21N5O3/c21-18(23-19(26)15-8-10-22-11-9-15)17-7-6-16-12-24(17)20(27)25(16)28-13-14-4-2-1-3-5-14/h1-5,8-11,16-17H,6-7,12-13H2,(H2,21,23,26)/t16-,17+/m1/s1.
What are the key properties of N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide?
N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-4-carboxamide is sourced from PubChem (CID 162624519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).