1-[4-(furan-2-yl)-11-(3-phenylpropyl)-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

C27H24N8O3 — CID 10505816

IUPAC1-[4-(furan-2-yl)-11-(3-phenylpropyl)-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(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C27H24N8O3/c1-37-20-13-11-19(12-14-20)28-27(36)31-26-30-23-21(25-29-24(33-35(25)26)22-10-6-16-38-22)17-34(32-23)15-5-9-18-7-3-2-4-8-18/h2-4,6-8,10-14,16-17H,5,9,15H2,1H3,(H2,28,30,31,32,36)
InChIKeyOLJJUIWQSVLKJD-UHFFFAOYSA-N
MW508.54 g/mol
LogP5.02
Rot. Bonds8

About 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-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-(furan-2-yl)-11-(3-phenylpropyl)-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 10505816) has the molecular formula C27H24N8O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-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-(furan-2-yl)-11-(3-phenylpropyl)-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 CID10505816
Molecular FormulaC27H24N8O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Name1-[4-(furan-2-yl)-11-(3-phenylpropyl)-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(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C27H24N8O3/c1-37-20-13-11-19(12-14-20)28-27(36)31-26-30-23-21(25-29-24(33-35(25)26)22-10-6-16-38-22)17-34(32-23)15-5-9-18-7-3-2-4-8-18/h2-4,6-8,10-14,16-17H,5,9,15H2,1H3,(H2,28,30,31,32,36)
InChIKeyOLJJUIWQSVLKJD-UHFFFAOYSA-N
XLogP5.02
TPSA124.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-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-(furan-2-yl)-11-(3-phenylpropyl)-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 10505816) is 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-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-(furan-2-yl)-11-(3-phenylpropyl)-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-(furan-2-yl)-11-(3-phenylpropyl)-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(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-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 OLJJUIWQSVLKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O3/c1-37-20-13-11-19(12-14-20)28-27(36)31-26-30-23-21(25-29-24(33-35(25)26)22-10-6-16-38-22)17-34(32-23)15-5-9-18-7-3-2-4-8-18/h2-4,6-8,10-14,16-17H,5,9,15H2,1H3,(H2,28,30,31,32,36).
What are the key properties of 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-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-(furan-2-yl)-11-(3-phenylpropyl)-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 508.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-(3-phenylpropyl)-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 10505816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).