N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide

C16H20N4O4 — CID 71190326

IUPACN-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
SMILESCNC(=O)c1c[nH]cc(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)c1=O
InChIInChI=1S/C16H20N4O4/c1-7(2)8(3)19-11-12(15(23)14(11)22)20-10-6-18-5-9(13(10)21)16(24)17-4/h5-8,19-20H,1-4H3,(H,17,24)(H,18,21)/t8-/m0/s1
InChIKeyUIYDMHRPYRXXKR-QMMMGPOBSA-N
MW332.36 g/mol
LogP0.53
Rot. Bonds6

About N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide

N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 71190326) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
PubChem CID71190326
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
SMILESCNC(=O)c1c[nH]cc(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)c1=O
InChIInChI=1S/C16H20N4O4/c1-7(2)8(3)19-11-12(15(23)14(11)22)20-10-6-18-5-9(13(10)21)16(24)17-4/h5-8,19-20H,1-4H3,(H,17,24)(H,18,21)/t8-/m0/s1
InChIKeyUIYDMHRPYRXXKR-QMMMGPOBSA-N
XLogP0.53
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide (CID 71190326) is N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide is CNC(=O)c1c[nH]cc(Nc2c(N[C@@H](C)C(C)C)c(=O)c2=O)c1=O.
What is the InChIKey of N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is UIYDMHRPYRXXKR-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-7(2)8(3)19-11-12(15(23)14(11)22)20-10-6-18-5-9(13(10)21)16(24)17-4/h5-8,19-20H,1-4H3,(H,17,24)(H,18,21)/t8-/m0/s1.
What are the key properties of N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide?
N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71190326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).