N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide

C14H18N4O3 — CID 87913021

IUPACN-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(=O)[nH]c1)C(=O)N(C)C#N
InChIInChI=1S/C14H18N4O3/c1-9(2)6-11(14(21)18(3)8-15)17-13(20)10-4-5-12(19)16-7-10/h4-5,7,9,11H,6H2,1-3H3,(H,16,19)(H,17,20)/t11-/m0/s1
InChIKeyIEIWCORWACNXCO-NSHDSACASA-N
MW290.32 g/mol
LogP0.46
Rot. Bonds5

About N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide

N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 87913021) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID87913021
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(=O)[nH]c1)C(=O)N(C)C#N
InChIInChI=1S/C14H18N4O3/c1-9(2)6-11(14(21)18(3)8-15)17-13(20)10-4-5-12(19)16-7-10/h4-5,7,9,11H,6H2,1-3H3,(H,16,19)(H,17,20)/t11-/m0/s1
InChIKeyIEIWCORWACNXCO-NSHDSACASA-N
XLogP0.46
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide (CID 87913021) is N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide is CC(C)C[C@H](NC(=O)c1ccc(=O)[nH]c1)C(=O)N(C)C#N.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is IEIWCORWACNXCO-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9(2)6-11(14(21)18(3)8-15)17-13(20)10-4-5-12(19)16-7-10/h4-5,7,9,11H,6H2,1-3H3,(H,16,19)(H,17,20)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 290.32 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 87913021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).