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

C22H21N9O5S — CID 11555465

IUPAC1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C22H21N9O5S/c1-29-13-16-18(27-29)25-21(31-20(16)24-19(28-31)17-3-2-10-36-17)26-22(32)23-14-4-6-15(7-5-14)37(33,34)30-8-11-35-12-9-30/h2-7,10,13H,8-9,11-12H2,1H3,(H2,23,25,26,27,32)
InChIKeyZLLUFOIQSBVGKM-UHFFFAOYSA-N
MW523.54 g/mol
LogP1.94
Rot. Bonds5

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

1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea (PubChem CID 11555465) has the molecular formula C22H21N9O5S and a molecular weight of 523.54 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea
PubChem CID11555465
Molecular FormulaC22H21N9O5S
Molecular Weight523.54 g/mol
Exact Mass523.14
IUPAC Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C22H21N9O5S/c1-29-13-16-18(27-29)25-21(31-20(16)24-19(28-31)17-3-2-10-36-17)26-22(32)23-14-4-6-15(7-5-14)37(33,34)30-8-11-35-12-9-30/h2-7,10,13H,8-9,11-12H2,1H3,(H2,23,25,26,27,32)
InChIKeyZLLUFOIQSBVGKM-UHFFFAOYSA-N
XLogP1.94
TPSA161.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea?
The IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea (CID 11555465) is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea?
The canonical SMILES for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea is Cn1cc2c(nc(NC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea?
The InChIKey is ZLLUFOIQSBVGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O5S/c1-29-13-16-18(27-29)25-21(31-20(16)24-19(28-31)17-3-2-10-36-17)26-22(32)23-14-4-6-15(7-5-14)37(33,34)30-8-11-35-12-9-30/h2-7,10,13H,8-9,11-12H2,1H3,(H2,23,25,26,27,32).
What are the key properties of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea?
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea has a molecular weight of 523.54 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-morpholin-4-ylsulfonylphenyl)urea is sourced from PubChem (CID 11555465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).