(2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid

C16H19ClN4O4 — CID 170347554

IUPAC(2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid
SMILESC[C@@H]1CC(n2c(=O)c(=O)n(C)c3cc(Cl)cnc32)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C16H19ClN4O4/c1-8-7-20(16(24)25)9(2)4-11(8)21-13-12(5-10(17)6-18-13)19(3)14(22)15(21)23/h5-6,8-9,11H,4,7H2,1-3H3,(H,24,25)/t8-,9+,11?/m0/s1
InChIKeyPUYYLOMFAPMXIG-VUHGHZMFSA-N
MW366.81 g/mol
LogP1.70
Rot. Bonds1

About (2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid

(2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid (PubChem CID 170347554) has the molecular formula C16H19ClN4O4 and a molecular weight of 366.81 g/mol. Its IUPAC name is (2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid
PubChem CID170347554
Molecular FormulaC16H19ClN4O4
Molecular Weight366.81 g/mol
Exact Mass366.11
IUPAC Name(2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid
SMILESC[C@@H]1CC(n2c(=O)c(=O)n(C)c3cc(Cl)cnc32)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C16H19ClN4O4/c1-8-7-20(16(24)25)9(2)4-11(8)21-13-12(5-10(17)6-18-13)19(3)14(22)15(21)23/h5-6,8-9,11H,4,7H2,1-3H3,(H,24,25)/t8-,9+,11?/m0/s1
InChIKeyPUYYLOMFAPMXIG-VUHGHZMFSA-N
XLogP1.70
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 51.70
H-Bond Donors ≤ 51
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 (2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid (CID 170347554) is (2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid is C[C@@H]1CC(n2c(=O)c(=O)n(C)c3cc(Cl)cnc32)[C@@H](C)CN1C(=O)O.
What is the InChIKey of (2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid?
The InChIKey is PUYYLOMFAPMXIG-VUHGHZMFSA-N. The full InChI is InChI=1S/C16H19ClN4O4/c1-8-7-20(16(24)25)9(2)4-11(8)21-13-12(5-10(17)6-18-13)19(3)14(22)15(21)23/h5-6,8-9,11H,4,7H2,1-3H3,(H,24,25)/t8-,9+,11?/m0/s1.
What are the key properties of (2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid?
(2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid has a molecular weight of 366.81 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-2,5-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 170347554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).