11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione

C22H18N4O8 — CID 102231641

About 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione

11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione (PubChem CID 102231641) has the molecular formula C22H18N4O8 and a molecular weight of 466.41 g/mol. Its IUPAC name is 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione.

Molecular Properties

• Compound Name: 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione
• PubChem CID: 102231641
• Molecular Formula: C22H18N4O8
• Molecular Weight: 466.41 g/mol
• Exact Mass: 466.11
• IUPAC Name: 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione
• SMILES: Cn1c(O)c(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O
• InChI: InChI=1S/C22H18N4O8/c1-23-16(27)13(17(28)24(2)21(23)31)11-12-15(9-7-5-6-8-10(9)33-20(12)30)34-19-14(11)18(29)25(3)22(32)26(19)4/h5-8,11,27H,1-4H3
• InChIKey: SWMBIMYUPUCXFA-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 147.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione?

The IUPAC name of 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione (CID 102231641) is 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione.

What is the SMILES notation for 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione?

The canonical SMILES for 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione is Cn1c(O)c(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O.

What is the InChIKey of 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione?

The InChIKey is SWMBIMYUPUCXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O8/c1-23-16(27)13(17(28)24(2)21(23)31)11-12-15(9-7-5-6-8-10(9)33-20(12)30)34-19-14(11)18(29)25(3)22(32)26(19)4/h5-8,11,27H,1-4H3.

What are the key properties of 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione?

11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione has a molecular weight of 466.41 g/mol, XLogP of -0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-14,16-dimethyl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13,15-trione is sourced from PubChem (CID 102231641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).