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

C26H22N8O3 — CID 57393433

IUPAC1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3cnn(CCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C26H22N8O3/c1-36-19-11-9-18(10-12-19)28-26(35)31-25-29-20-16-27-33(14-13-17-6-3-2-4-7-17)22(20)24-30-23(32-34(24)25)21-8-5-15-37-21/h2-12,15-16H,13-14H2,1H3,(H2,28,29,31,35)
InChIKeyPCKMSZPDNZRROL-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.63
Rot. Bonds7

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

1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea (PubChem CID 57393433) has the molecular formula C26H22N8O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea
PubChem CID57393433
Molecular FormulaC26H22N8O3
Molecular Weight494.52 g/mol
Exact Mass494.18
IUPAC Name1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3cnn(CCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C26H22N8O3/c1-36-19-11-9-18(10-12-19)28-26(35)31-25-29-20-16-27-33(14-13-17-6-3-2-4-7-17)22(20)24-30-23(32-34(24)25)21-8-5-15-37-21/h2-12,15-16H,13-14H2,1H3,(H2,28,29,31,35)
InChIKeyPCKMSZPDNZRROL-UHFFFAOYSA-N
XLogP4.63
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea (CID 57393433) is 1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nc3cnn(CCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of 1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is PCKMSZPDNZRROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O3/c1-36-19-11-9-18(10-12-19)28-26(35)31-25-29-20-16-27-33(14-13-17-6-3-2-4-7-17)22(20)24-30-23(32-34(24)25)21-8-5-15-37-21/h2-12,15-16H,13-14H2,1H3,(H2,28,29,31,35).
What are the key properties of 1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea?
1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 494.52 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(furan-2-yl)-3-(2-phenylethyl)-3,4,7,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaen-8-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 57393433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).