1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea

C28H25N7O3 — CID 57402160

IUPAC1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C28H25N7O3/c1-37-21-13-11-20(12-14-21)29-28(36)32-27-30-23-18-34(15-5-9-19-7-3-2-4-8-19)17-22(23)26-31-25(33-35(26)27)24-10-6-16-38-24/h2-4,6-8,10-14,16-18H,5,9,15H2,1H3,(H2,29,30,32,36)
InChIKeyZMRKZXCDAWJGSF-UHFFFAOYSA-N
MW507.55 g/mol
LogP5.62
Rot. Bonds8

About 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea

1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea (PubChem CID 57402160) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
PubChem CID57402160
Molecular FormulaC28H25N7O3
Molecular Weight507.55 g/mol
Exact Mass507.20
IUPAC Name1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C28H25N7O3/c1-37-21-13-11-20(12-14-21)29-28(36)32-27-30-23-18-34(15-5-9-19-7-3-2-4-8-19)17-22(23)26-31-25(33-35(26)27)24-10-6-16-38-24/h2-4,6-8,10-14,16-18H,5,9,15H2,1H3,(H2,29,30,32,36)
InChIKeyZMRKZXCDAWJGSF-UHFFFAOYSA-N
XLogP5.62
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[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-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[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-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea (CID 57402160) is 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[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-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[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-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nc3cn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is ZMRKZXCDAWJGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-37-21-13-11-20(12-14-21)29-28(36)32-27-30-23-18-34(15-5-9-19-7-3-2-4-8-19)17-22(23)26-31-25(33-35(26)27)24-10-6-16-38-24/h2-4,6-8,10-14,16-18H,5,9,15H2,1H3,(H2,29,30,32,36).
What are the key properties of 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea?
1-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 507.55 g/mol, XLogP of 5.62, 8 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-(3-phenylpropyl)-3,5,6,8,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 57402160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).