1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea

C25H20N8O3 — CID 56664889

IUPAC1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(-c5ccco5)cc4)nn23)cc1
InChIInChI=1S/C25H20N8O3/c1-32-14-19-22(30-32)28-24(29-25(34)26-17-9-11-18(35-2)12-10-17)33-23(19)27-21(31-33)16-7-5-15(6-8-16)20-4-3-13-36-20/h3-14H,1-2H3,(H2,26,28,29,30,34)
InChIKeyWCCONWJDGYGTES-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.59
Rot. Bonds5

About 1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea

1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea (PubChem CID 56664889) has the molecular formula C25H20N8O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea
PubChem CID56664889
Molecular FormulaC25H20N8O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(-c5ccco5)cc4)nn23)cc1
InChIInChI=1S/C25H20N8O3/c1-32-14-19-22(30-32)28-24(29-25(34)26-17-9-11-18(35-2)12-10-17)33-23(19)27-21(31-33)16-7-5-15(6-8-16)20-4-3-13-36-20/h3-14H,1-2H3,(H2,26,28,29,30,34)
InChIKeyWCCONWJDGYGTES-UHFFFAOYSA-N
XLogP4.59
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea (CID 56664889) is 1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(-c5ccco5)cc4)nn23)cc1.
What is the InChIKey of 1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea?
The InChIKey is WCCONWJDGYGTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O3/c1-32-14-19-22(30-32)28-24(29-25(34)26-17-9-11-18(35-2)12-10-17)33-23(19)27-21(31-33)16-7-5-15(6-8-16)20-4-3-13-36-20/h3-14H,1-2H3,(H2,26,28,29,30,34).
What are the key properties of 1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea?
1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea has a molecular weight of 480.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(furan-2-yl)phenyl]-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-(4-methoxyphenyl)urea is sourced from PubChem (CID 56664889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).