2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide

C16H18N6O4 — CID 171718826

IUPAC2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide
SMILESC=CC(=O)N[C@@H]1CCCN(c2ncc(C(N)=O)c3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C16H18N6O4/c1-2-10(23)19-8-4-3-5-22(7-8)14-12-11(9(6-18-14)13(17)24)20-15(25)16(26)21-12/h2,6,8H,1,3-5,7H2,(H2,17,24)(H,19,23)(H,20,25)(H,21,26)/t8-/m1/s1
InChIKeyVMTFRPHUEOENSY-MRVPVSSYSA-N
MW358.36 g/mol
LogP-1.02
Rot. Bonds4

About 2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide

2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide (PubChem CID 171718826) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide.

Molecular Properties

Compound Name2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide
PubChem CID171718826
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide
SMILESC=CC(=O)N[C@@H]1CCCN(c2ncc(C(N)=O)c3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C16H18N6O4/c1-2-10(23)19-8-4-3-5-22(7-8)14-12-11(9(6-18-14)13(17)24)20-15(25)16(26)21-12/h2,6,8H,1,3-5,7H2,(H2,17,24)(H,19,23)(H,20,25)(H,21,26)/t8-/m1/s1
InChIKeyVMTFRPHUEOENSY-MRVPVSSYSA-N
XLogP-1.02
TPSA154.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide?
The IUPAC name of 2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide (CID 171718826) is 2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide.
What is the SMILES notation for 2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide?
The canonical SMILES for 2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide is C=CC(=O)N[C@@H]1CCCN(c2ncc(C(N)=O)c3[nH]c(=O)c(=O)[nH]c23)C1.
What is the InChIKey of 2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide?
The InChIKey is VMTFRPHUEOENSY-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H18N6O4/c1-2-10(23)19-8-4-3-5-22(7-8)14-12-11(9(6-18-14)13(17)24)20-15(25)16(26)21-12/h2,6,8H,1,3-5,7H2,(H2,17,24)(H,19,23)(H,20,25)(H,21,26)/t8-/m1/s1.
What are the key properties of 2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide?
2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide has a molecular weight of 358.36 g/mol, XLogP of -1.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-5-[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]-1,4-dihydropyrido[3,4-b]pyrazine-8-carboxamide is sourced from PubChem (CID 171718826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).