sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide

C14H15N4NaO4 — CID 153407126

IUPACsodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESCC1=C[C@@H](C(=O)NCc2cc(=O)c(O)c[nH]2)N2C[C@@H]1[N-]C2=O.[Na+]
InChIInChI=1S/C14H16N4O4.Na/c1-7-2-10(18-6-9(7)17-14(18)22)13(21)16-4-8-3-11(19)12(20)5-15-8;/h2-3,5,9-10H,4,6H2,1H3,(H4,15,16,17,19,20,21,22);/q;+1/p-1/t9-,10-;/m0./s1
InChIKeyRSEUPEJVDZFCND-IYPAPVHQSA-M
MW326.29 g/mol
LogP-2.79
Rot. Bonds3

About sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide

sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide (PubChem CID 153407126) has the molecular formula C14H15N4NaO4 and a molecular weight of 326.29 g/mol. Its IUPAC name is sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide.

Molecular Properties

Compound Namesodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide
PubChem CID153407126
Molecular FormulaC14H15N4NaO4
Molecular Weight326.29 g/mol
Exact Mass326.10
IUPAC Namesodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESCC1=C[C@@H](C(=O)NCc2cc(=O)c(O)c[nH]2)N2C[C@@H]1[N-]C2=O.[Na+]
InChIInChI=1S/C14H16N4O4.Na/c1-7-2-10(18-6-9(7)17-14(18)22)13(21)16-4-8-3-11(19)12(20)5-15-8;/h2-3,5,9-10H,4,6H2,1H3,(H4,15,16,17,19,20,21,22);/q;+1/p-1/t9-,10-;/m0./s1
InChIKeyRSEUPEJVDZFCND-IYPAPVHQSA-M
XLogP-2.79
TPSA116.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 5-2.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide with MolForge

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Related Compounds

bis[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoyl]-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 142767182
(2S)-2-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-6-[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoethyl]carbamoyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
CID 172951492
1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[[2-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-2-oxoacetyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclobutane-1-carboxylic acid
CID 123482978
3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-2-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylcarbamoylamino]methyl]-4-oxoazetidine-1-sulfinate
CID 123405591
1-methyl-5-oxo-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-3-carboxamide
CID 61218006
N-[(5,6-dimethyl-1H-indol-2-yl)methyl]-3-methylazetidine-1-carboxamide
CID 171519130
1-cyclopentyl-N-(1H-indol-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 71935324
(3R)-1-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 28892382
(3S)-1-cyclopropyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 26326584
1-cyclopropyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 24816632
N-[[(3R)-1-(6-methyl-4-oxo-1H-pyridazine-3-carbonyl)pyrrolidin-3-yl]methyl]cyclobutanecarboxamide
CID 155963766
4-methyl-N-[(4-oxo-1H-quinolin-2-yl)methyl]morpholine-3-carboxamide
CID 167968374

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The IUPAC name of sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide (CID 153407126) is sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide.
What is the SMILES notation for sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The canonical SMILES for sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide is CC1=C[C@@H](C(=O)NCc2cc(=O)c(O)c[nH]2)N2C[C@@H]1[N-]C2=O.[Na+].
What is the InChIKey of sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The InChIKey is RSEUPEJVDZFCND-IYPAPVHQSA-M. The full InChI is InChI=1S/C14H16N4O4.Na/c1-7-2-10(18-6-9(7)17-14(18)22)13(21)16-4-8-3-11(19)12(20)5-15-8;/h2-3,5,9-10H,4,6H2,1H3,(H4,15,16,17,19,20,21,22);/q;+1/p-1/t9-,10-;/m0./s1.
What are the key properties of sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide?
sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide has a molecular weight of 326.29 g/mol, XLogP of -2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R)-N-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl]-4-methyl-7-oxo-1-aza-6-azanidabicyclo[3.2.1]oct-3-ene-2-carboxamide is sourced from PubChem (CID 153407126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).