sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate

C19H25N4NaO5 — CID 23711642

IUPACsodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCC(C)CC(NC(=O)C1OC1C(=O)[O-])C(=O)N1CCN(c2ccccn2)CC1.[Na+]
InChIInChI=1S/C19H26N4O5.Na/c1-12(2)11-13(21-17(24)15-16(28-15)19(26)27)18(25)23-9-7-22(8-10-23)14-5-3-4-6-20-14;/h3-6,12-13,15-16H,7-11H2,1-2H3,(H,21,24)(H,26,27);/q;+1/p-1
InChIKeyHJRJWEDSQJSTGS-UHFFFAOYSA-M
MW412.42 g/mol
LogP-4.22
Rot. Bonds7

About sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate

sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 23711642) has the molecular formula C19H25N4NaO5 and a molecular weight of 412.42 g/mol. Its IUPAC name is sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID23711642
Molecular FormulaC19H25N4NaO5
Molecular Weight412.42 g/mol
Exact Mass412.17
IUPAC Namesodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCC(C)CC(NC(=O)C1OC1C(=O)[O-])C(=O)N1CCN(c2ccccn2)CC1.[Na+]
InChIInChI=1S/C19H26N4O5.Na/c1-12(2)11-13(21-17(24)15-16(28-15)19(26)27)18(25)23-9-7-22(8-10-23)14-5-3-4-6-20-14;/h3-6,12-13,15-16H,7-11H2,1-2H3,(H,21,24)(H,26,27);/q;+1/p-1
InChIKeyHJRJWEDSQJSTGS-UHFFFAOYSA-M
XLogP-4.22
TPSA118.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 5-4.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]cyclopropanecarboxamide
CID 53161589
sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23696832
(2S)-2-amino-4-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 22691110
sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23711643
(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678897
(2R,3R)-3-[[(2S)-4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678737
N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 53161580
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]propanamide
CID 47411908
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
(2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 126498192
3-(4-fluorophenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 48846750
2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 75506654

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 23711642) is sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate is CC(C)CC(NC(=O)C1OC1C(=O)[O-])C(=O)N1CCN(c2ccccn2)CC1.[Na+].
What is the InChIKey of sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is HJRJWEDSQJSTGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26N4O5.Na/c1-12(2)11-13(21-17(24)15-16(28-15)19(26)27)18(25)23-9-7-22(8-10-23)14-5-3-4-6-20-14;/h3-6,12-13,15-16H,7-11H2,1-2H3,(H,21,24)(H,26,27);/q;+1/p-1.
What are the key properties of sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 412.42 g/mol, XLogP of -4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 23711642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).