1-[4-(furan-2-yl)-11-(2-phenylethyl)-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

C27H23N7O3 — CID 57402118

IUPAC1-[4-(furan-2-yl)-11-(2-phenylethyl)-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(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C27H23N7O3/c1-36-20-11-9-19(10-12-20)28-27(35)31-26-29-22-17-33(14-13-18-6-3-2-4-7-18)16-21(22)25-30-24(32-34(25)26)23-8-5-15-37-23/h2-12,15-17H,13-14H2,1H3,(H2,28,29,31,35)
InChIKeyOGKVNXXLANFINB-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.23
Rot. Bonds7

About 1-[4-(furan-2-yl)-11-(2-phenylethyl)-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-(2-phenylethyl)-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 57402118) has the molecular formula C27H23N7O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-(2-phenylethyl)-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-(2-phenylethyl)-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 CID57402118
Molecular FormulaC27H23N7O3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name1-[4-(furan-2-yl)-11-(2-phenylethyl)-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(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C27H23N7O3/c1-36-20-11-9-19(10-12-20)28-27(35)31-26-29-22-17-33(14-13-18-6-3-2-4-7-18)16-21(22)25-30-24(32-34(25)26)23-8-5-15-37-23/h2-12,15-17H,13-14H2,1H3,(H2,28,29,31,35)
InChIKeyOGKVNXXLANFINB-UHFFFAOYSA-N
XLogP5.23
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(furan-2-yl)-11-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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 57402118) is 1-[4-(furan-2-yl)-11-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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(CCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-(2-phenylethyl)-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 OGKVNXXLANFINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3/c1-36-20-11-9-19(10-12-20)28-27(35)31-26-29-22-17-33(14-13-18-6-3-2-4-7-18)16-21(22)25-30-24(32-34(25)26)23-8-5-15-37-23/h2-12,15-17H,13-14H2,1H3,(H2,28,29,31,35).
What are the key properties of 1-[4-(furan-2-yl)-11-(2-phenylethyl)-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-(2-phenylethyl)-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 493.53 g/mol, XLogP of 5.23, 7 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-(2-phenylethyl)-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 57402118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).