ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate

C20H23N5O6 — CID 169214974

IUPACethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)[C@H]2CCCN(c3cncc([N+](=O)[O-])c3)C2)ccc1=O
InChIInChI=1S/C20H23N5O6/c1-2-31-19(27)13-24-12-15(5-6-18(24)26)22-20(28)14-4-3-7-23(11-14)16-8-17(25(29)30)10-21-9-16/h5-6,8-10,12,14H,2-4,7,11,13H2,1H3,(H,22,28)/t14-/m0/s1
InChIKeyFZKILHSZWQGJEY-AWEZNQCLSA-N
MW429.43 g/mol
LogP1.57
Rot. Bonds7

About ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate

ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate (PubChem CID 169214974) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
PubChem CID169214974
Molecular FormulaC20H23N5O6
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Nameethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)[C@H]2CCCN(c3cncc([N+](=O)[O-])c3)C2)ccc1=O
InChIInChI=1S/C20H23N5O6/c1-2-31-19(27)13-24-12-15(5-6-18(24)26)22-20(28)14-4-3-7-23(11-14)16-8-17(25(29)30)10-21-9-16/h5-6,8-10,12,14H,2-4,7,11,13H2,1H3,(H,22,28)/t14-/m0/s1
InChIKeyFZKILHSZWQGJEY-AWEZNQCLSA-N
XLogP1.57
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[[1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 169214084
ethyl 2-[5-[[(3S)-1-[5-(6-aminohexyl)-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
CID 169214693
ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
CID 169214931
methyl 2-[2-oxo-5-[[(3S)-1-(5-propan-2-yl-3-pyridinyl)piperidine-3-carbonyl]amino]-1-pyridinyl]acetate
CID 169214528
2-[2-oxo-5-[[(3S)-1-pyridin-3-ylpiperidine-3-carbonyl]amino]-1-pyridinyl]acetic acid
CID 169213851
2-[5-[[(3S)-1-[5-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 170164598
tert-butyl 3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 169214190
N-(4-methoxyphenyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53203894
(3S)-N-(3,4-dimethylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-3-carboxamide
CID 95115303
N-(4-ethoxyphenyl)-1-pyrido[2,3-b]pyrazin-7-ylpiperidine-3-carboxamide
CID 71839397
ethyl (3S)-1-(5-ethyl-3-pyridinyl)piperidine-3-carboxylate
CID 169213809
2-[4-cyclopropyl-2-oxo-5-[[(3R)-1-pyridin-3-ylpiperidine-3-carbonyl]amino]-1-pyridinyl]acetic acid
CID 169214216

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate (CID 169214974) is ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate is CCOC(=O)Cn1cc(NC(=O)[C@H]2CCCN(c3cncc([N+](=O)[O-])c3)C2)ccc1=O.
What is the InChIKey of ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?
The InChIKey is FZKILHSZWQGJEY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N5O6/c1-2-31-19(27)13-24-12-15(5-6-18(24)26)22-20(28)14-4-3-7-23(11-14)16-8-17(25(29)30)10-21-9-16/h5-6,8-10,12,14H,2-4,7,11,13H2,1H3,(H,22,28)/t14-/m0/s1.
What are the key properties of ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate?
ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate has a molecular weight of 429.43 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(3S)-1-(5-nitro-3-pyridinyl)piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 169214974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).