5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

C24H22N6O6 — CID 23246595

IUPAC5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1c([O-])n(C)c(=O)n(C)c1=O)c1cccc[n+]1[C@H]2c1ccccn1
InChIInChI=1S/C24H22N6O6/c1-26-18(31)15(19(32)27(2)22(26)35)16-14-10-6-8-12-30(14)17(13-9-5-7-11-25-13)24(16)20(33)28(3)23(36)29(4)21(24)34/h5-12,16-17H,1-4H3/t16-,17-/m0/s1
InChIKeyJEIZURVSGBLEAV-IRXDYDNUSA-N
MW490.48 g/mol
LogP-1.39
Rot. Bonds2

About 5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate

5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (PubChem CID 23246595) has the molecular formula C24H22N6O6 and a molecular weight of 490.48 g/mol. Its IUPAC name is 5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
PubChem CID23246595
Molecular FormulaC24H22N6O6
Molecular Weight490.48 g/mol
Exact Mass490.16
IUPAC Name5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1c([O-])n(C)c(=O)n(C)c1=O)c1cccc[n+]1[C@H]2c1ccccn1
InChIInChI=1S/C24H22N6O6/c1-26-18(31)15(19(32)27(2)22(26)35)16-14-10-6-8-12-30(14)17(13-9-5-7-11-25-13)24(16)20(33)28(3)23(36)29(4)21(24)34/h5-12,16-17H,1-4H3/t16-,17-/m0/s1
InChIKeyJEIZURVSGBLEAV-IRXDYDNUSA-N
XLogP-1.39
TPSA141.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate (CID 23246595) is 5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is CN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1c([O-])n(C)c(=O)n(C)c1=O)c1cccc[n+]1[C@H]2c1ccccn1.
What is the InChIKey of 5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
The InChIKey is JEIZURVSGBLEAV-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H22N6O6/c1-26-18(31)15(19(32)27(2)22(26)35)16-14-10-6-8-12-30(14)17(13-9-5-7-11-25-13)24(16)20(33)28(3)23(36)29(4)21(24)34/h5-12,16-17H,1-4H3/t16-,17-/m0/s1.
What are the key properties of 5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate?
5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate has a molecular weight of 490.48 g/mol, XLogP of -1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1'S,3'R)-1,3-dimethyl-2,4,6-trioxo-3'-pyridin-2-ylspiro[1,3-diazinane-5,2'-1,3-dihydroindolizin-4-ium]-1'-yl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 23246595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).