1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea

C17H13N9O3 — CID 11560202

IUPAC1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea
SMILESCn1cc2c(nc(NC(=O)Nc3ccc[n+]([O-])c3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C17H13N9O3/c1-24-9-11-13(22-24)20-16(21-17(27)18-10-4-2-6-25(28)8-10)26-15(11)19-14(23-26)12-5-3-7-29-12/h2-9H,1H3,(H2,18,20,21,22,27)
InChIKeySRNYNTJDFPPRNN-UHFFFAOYSA-N
MW391.35 g/mol
LogP1.55
Rot. Bonds3

About 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea

1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea (PubChem CID 11560202) has the molecular formula C17H13N9O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea
PubChem CID11560202
Molecular FormulaC17H13N9O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea
SMILESCn1cc2c(nc(NC(=O)Nc3ccc[n+]([O-])c3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C17H13N9O3/c1-24-9-11-13(22-24)20-16(21-17(27)18-10-4-2-6-25(28)8-10)26-15(11)19-14(23-26)12-5-3-7-29-12/h2-9H,1H3,(H2,18,20,21,22,27)
InChIKeySRNYNTJDFPPRNN-UHFFFAOYSA-N
XLogP1.55
TPSA142.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea?
The IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea (CID 11560202) is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea.
What is the SMILES notation for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea?
The canonical SMILES for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea is Cn1cc2c(nc(NC(=O)Nc3ccc[n+]([O-])c3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea?
The InChIKey is SRNYNTJDFPPRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N9O3/c1-24-9-11-13(22-24)20-16(21-17(27)18-10-4-2-6-25(28)8-10)26-15(11)19-14(23-26)12-5-3-7-29-12/h2-9H,1H3,(H2,18,20,21,22,27).
What are the key properties of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea?
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea has a molecular weight of 391.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-oxidopyridin-1-ium-3-yl)urea is sourced from PubChem (CID 11560202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).