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

C17H22N4O4 — CID 10236924

IUPACN,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
SMILESCC(C)[C@H](C)Nc1c(Nc2c[nH]cc(C(=O)N(C)C)c2=O)c(=O)c1=O
InChIInChI=1S/C17H22N4O4/c1-8(2)9(3)19-12-13(16(24)15(12)23)20-11-7-18-6-10(14(11)22)17(25)21(4)5/h6-9,19-20H,1-5H3,(H,18,22)/t9-/m0/s1
InChIKeyXOKBAAMAWMJLME-VIFPVBQESA-N
MW346.39 g/mol
LogP0.87
Rot. Bonds6

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

N,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 10236924) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
PubChem CID10236924
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide
SMILESCC(C)[C@H](C)Nc1c(Nc2c[nH]cc(C(=O)N(C)C)c2=O)c(=O)c1=O
InChIInChI=1S/C17H22N4O4/c1-8(2)9(3)19-12-13(16(24)15(12)23)20-11-7-18-6-10(14(11)22)17(25)21(4)5/h6-9,19-20H,1-5H3,(H,18,22)/t9-/m0/s1
InChIKeyXOKBAAMAWMJLME-VIFPVBQESA-N
XLogP0.87
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.87
H-Bond Donors ≤ 53
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,N-dimethyl-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,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide (CID 10236924) is N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide is CC(C)[C@H](C)Nc1c(Nc2c[nH]cc(C(=O)N(C)C)c2=O)c(=O)c1=O.
What is the InChIKey of N,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is XOKBAAMAWMJLME-VIFPVBQESA-N. The full InChI is InChI=1S/C17H22N4O4/c1-8(2)9(3)19-12-13(16(24)15(12)23)20-11-7-18-6-10(14(11)22)17(25)21(4)5/h6-9,19-20H,1-5H3,(H,18,22)/t9-/m0/s1.
What are the key properties of N,N-dimethyl-5-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxo-1H-pyridine-3-carboxamide?
N,N-dimethyl-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 346.39 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-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 10236924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).