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

C27H24N8O3 — CID 57393434

IUPAC1-[11-(furan-2-yl)-3-(3-phenylpropyl)-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(CCCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C27H24N8O3/c1-37-20-13-11-19(12-14-20)29-27(36)32-26-30-21-17-28-34(15-5-9-18-7-3-2-4-8-18)23(21)25-31-24(33-35(25)26)22-10-6-16-38-22/h2-4,6-8,10-14,16-17H,5,9,15H2,1H3,(H2,29,30,32,36)
InChIKeyWITHCVZZZSWRQW-UHFFFAOYSA-N
MW508.54 g/mol
LogP5.02
Rot. Bonds8

About 1-[11-(furan-2-yl)-3-(3-phenylpropyl)-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-(3-phenylpropyl)-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 57393434) has the molecular formula C27H24N8O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-[11-(furan-2-yl)-3-(3-phenylpropyl)-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-(3-phenylpropyl)-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 CID57393434
Molecular FormulaC27H24N8O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Name1-[11-(furan-2-yl)-3-(3-phenylpropyl)-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(CCCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C27H24N8O3/c1-37-20-13-11-19(12-14-20)29-27(36)32-26-30-21-17-28-34(15-5-9-18-7-3-2-4-8-18)23(21)25-31-24(33-35(25)26)22-10-6-16-38-22/h2-4,6-8,10-14,16-17H,5,9,15H2,1H3,(H2,29,30,32,36)
InChIKeyWITHCVZZZSWRQW-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-[11-(furan-2-yl)-3-(3-phenylpropyl)-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-(3-phenylpropyl)-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-(3-phenylpropyl)-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 57393434) is 1-[11-(furan-2-yl)-3-(3-phenylpropyl)-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-(3-phenylpropyl)-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-(3-phenylpropyl)-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(CCCc4ccccc4)c3c3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of 1-[11-(furan-2-yl)-3-(3-phenylpropyl)-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 WITHCVZZZSWRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O3/c1-37-20-13-11-19(12-14-20)29-27(36)32-26-30-21-17-28-34(15-5-9-18-7-3-2-4-8-18)23(21)25-31-24(33-35(25)26)22-10-6-16-38-22/h2-4,6-8,10-14,16-17H,5,9,15H2,1H3,(H2,29,30,32,36).
What are the key properties of 1-[11-(furan-2-yl)-3-(3-phenylpropyl)-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-(3-phenylpropyl)-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 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-[11-(furan-2-yl)-3-(3-phenylpropyl)-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 57393434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).