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

C20H21N5O3 — CID 162624520

IUPACN-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-3-carboxamide
SMILES[H]/N=C(\NC(=O)c1cccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C20H21N5O3/c21-18(23-19(26)15-7-4-10-22-11-15)17-9-8-16-12-24(17)20(27)25(16)28-13-14-5-2-1-3-6-14/h1-7,10-11,16-17H,8-9,12-13H2,(H2,21,23,26)/t16-,17+/m1/s1
InChIKeyJZKVOTZXPWCEJP-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-3-carboxamide

N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-3-carboxamide (PubChem CID 162624520) 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-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-3-carboxamide
PubChem CID162624520
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-3-carboxamide
SMILES[H]/N=C(\NC(=O)c1cccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C20H21N5O3/c21-18(23-19(26)15-7-4-10-22-11-15)17-9-8-16-12-24(17)20(27)25(16)28-13-14-5-2-1-3-6-14/h1-7,10-11,16-17H,8-9,12-13H2,(H2,21,23,26)/t16-,17+/m1/s1
InChIKeyJZKVOTZXPWCEJP-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

Nevirapin 4-substituted deriv. 4d
CID 464524
3-[5-(2-Amino-phenylcarbamoyl)-pyridin-2-yl]-3,8-diaza-bicyclo[3.2.1]octane-8-carboxylic acid benzyl ester
CID 44433633
N-benzyl-6-[3-[[4-(hydroxymethyl)benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 57748318
Benzyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.1]heptane-2-carboxylate
CID 44433623
6-(3-phenylpiperazino)-N-[3-(1-pyrrolidinyl)propyl]nicotinamide
CID 53180829
2-(3-Phenylpiperazin-1-YL)-N-[2-(pyrrolidin-1-YL)ethyl]pyridine-3-carboxamide
CID 53180632
2-(3-Phenylpiperazin-1-YL)-N-[3-(pyrrolidin-1-YL)propyl]pyridine-3-carboxamide
CID 53180660
N~3~-[3-(2-Oxo-1-pyrrolidinyl)propyl]-6-(3-phenylpiperazino)nicotinamide
CID 53180760
[6-(3-Phenylpiperazin-1-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 53180816
N-[[(2s,5r)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl](imino)methyl]nicotinamide
CID 162624366
N-[[(2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl](imino)methyl]isonicotinamide
CID 162624519
N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166061090

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-3-carboxamide?
The IUPAC name of N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-3-carboxamide (CID 162624520) is N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-3-carboxamide is [H]/N=C(\NC(=O)c1cccnc1)[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-3-carboxamide?
The InChIKey is JZKVOTZXPWCEJP-SJORKVTESA-N. The full InChI is InChI=1S/C20H21N5O3/c21-18(23-19(26)15-7-4-10-22-11-15)17-9-8-16-12-24(17)20(27)25(16)28-13-14-5-2-1-3-6-14/h1-7,10-11,16-17H,8-9,12-13H2,(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-3-carboxamide?
N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]pyridine-3-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-3-carboxamide is sourced from PubChem (CID 162624520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).