N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide

C21H23N5O3 — CID 166061058

IUPACN-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide
SMILES[H]/N=C(\NC(=O)Cc1cccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H23N5O3/c22-20(24-19(27)11-16-7-4-10-23-12-16)18-9-8-17-13-25(18)21(28)26(17)29-14-15-5-2-1-3-6-15/h1-7,10,12,17-18H,8-9,11,13-14H2,(H2,22,24,27)/t17-,18+/m1/s1
InChIKeyMWTCVDDRUUKEHL-MSOLQXFVSA-N
MW393.45 g/mol
LogP2.12
Rot. Bonds6

About N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide

N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide (PubChem CID 166061058) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide
PubChem CID166061058
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide
SMILES[H]/N=C(\NC(=O)Cc1cccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H23N5O3/c22-20(24-19(27)11-16-7-4-10-23-12-16)18-9-8-17-13-25(18)21(28)26(17)29-14-15-5-2-1-3-6-15/h1-7,10,12,17-18H,8-9,11,13-14H2,(H2,22,24,27)/t17-,18+/m1/s1
InChIKeyMWTCVDDRUUKEHL-MSOLQXFVSA-N
XLogP2.12
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.12
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

(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[(phenylmethoxyamino)methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 11495941
(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[methyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 135010007
Benzyl 2-oxo-3-pyridin-3-yl-1,4,7-triazaspiro[4.4]non-3-ene-7-carboxylate
CID 134791545
N-[[(2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl](imino)methyl]isonicotinamide
CID 162624519
N-[[(2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl](imino)methyl]nicotinamide
CID 162624520
(2S)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 11561864
N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[(phenylmethoxyamino)methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 57841194
N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 57841195
(2S,4R)-4-fluoro-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 57937079
(2R)-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 58833612
(4R)-4-fluoro-N-(5-fluoro-2-pyridinyl)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 59235696
N-(5-fluoro-2-pyridinyl)-1-[2-[(phenylmethoxyamino)methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 72983983

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]-2-pyridin-3-ylacetamide?
The IUPAC name of N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide (CID 166061058) is N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide is [H]/N=C(\NC(=O)Cc1cccnc1)[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]-2-pyridin-3-ylacetamide?
The InChIKey is MWTCVDDRUUKEHL-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H23N5O3/c22-20(24-19(27)11-16-7-4-10-23-12-16)18-9-8-17-13-25(18)21(28)26(17)29-14-15-5-2-1-3-6-15/h1-7,10,12,17-18H,8-9,11,13-14H2,(H2,22,24,27)/t17-,18+/m1/s1.
What are the key properties of N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide?
N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-2-pyridin-3-ylacetamide has a molecular weight of 393.45 g/mol, XLogP of 2.12, 6 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]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 166061058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).