1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea

C22H22N8O2 — CID 11732736

IUPAC1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea
SMILESCCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C22H22N8O2/c1-3-4-11-29-13-16-18(27-29)25-21(26-22(31)23-15-9-7-14(2)8-10-15)30-20(16)24-19(28-30)17-6-5-12-32-17/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,25,26,27,31)
InChIKeyIROKGKLLWZLKKI-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.49
Rot. Bonds6

About 1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea

1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea (PubChem CID 11732736) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea
PubChem CID11732736
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea
SMILESCCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C22H22N8O2/c1-3-4-11-29-13-16-18(27-29)25-21(26-22(31)23-15-9-7-14(2)8-10-15)30-20(16)24-19(28-30)17-6-5-12-32-17/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,25,26,27,31)
InChIKeyIROKGKLLWZLKKI-UHFFFAOYSA-N
XLogP4.49
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea (CID 11732736) is 1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea is CCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea?
The InChIKey is IROKGKLLWZLKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-3-4-11-29-13-16-18(27-29)25-21(26-22(31)23-15-9-7-14(2)8-10-15)30-20(16)24-19(28-30)17-6-5-12-32-17/h5-10,12-13H,3-4,11H2,1-2H3,(H2,23,25,26,27,31).
What are the key properties of 1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea?
1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea has a molecular weight of 430.47 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 11732736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).