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

C26H30N8O2 — CID 11213917

IUPAC1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea
SMILESCCCCCCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C26H30N8O2/c1-3-4-5-6-7-8-15-33-17-20-22(31-33)29-25(30-26(35)27-19-13-11-18(2)12-14-19)34-24(20)28-23(32-34)21-10-9-16-36-21/h9-14,16-17H,3-8,15H2,1-2H3,(H2,27,29,30,31,35)
InChIKeyZBDBVDWBJJEVCU-UHFFFAOYSA-N
MW486.58 g/mol
LogP6.05
Rot. Bonds10

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

1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea (PubChem CID 11213917) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea
PubChem CID11213917
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea
SMILESCCCCCCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C26H30N8O2/c1-3-4-5-6-7-8-15-33-17-20-22(31-33)29-25(30-26(35)27-19-13-11-18(2)12-14-19)34-24(20)28-23(32-34)21-10-9-16-36-21/h9-14,16-17H,3-8,15H2,1-2H3,(H2,27,29,30,31,35)
InChIKeyZBDBVDWBJJEVCU-UHFFFAOYSA-N
XLogP6.05
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea (CID 11213917) is 1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea is CCCCCCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea?
The InChIKey is ZBDBVDWBJJEVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-3-4-5-6-7-8-15-33-17-20-22(31-33)29-25(30-26(35)27-19-13-11-18(2)12-14-19)34-24(20)28-23(32-34)21-10-9-16-36-21/h9-14,16-17H,3-8,15H2,1-2H3,(H2,27,29,30,31,35).
What are the key properties of 1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea?
1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea has a molecular weight of 486.58 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-octyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 11213917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).