1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea

C27H27N7O4S — CID 11512264

IUPAC1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)cc1
InChIInChI=1S/C27H27N7O4S/c1-38-22-12-10-20(11-13-22)33-27(35)32-19-8-6-18(7-9-19)24-17-29-26-31-21-4-2-5-23(16-21)39(36,37)30-15-3-14-28-25(24)34-26/h2,4-13,16-17,30H,3,14-15H2,1H3,(H2,32,33,35)(H2,28,29,31,34)
InChIKeyCRRNHYVWJDKZBA-UHFFFAOYSA-N
MW545.63 g/mol
LogP4.63
Rot. Bonds4

About 1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea

1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 11512264) has the molecular formula C27H27N7O4S and a molecular weight of 545.63 g/mol. Its IUPAC name is 1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea
PubChem CID11512264
Molecular FormulaC27H27N7O4S
Molecular Weight545.63 g/mol
Exact Mass545.18
IUPAC Name1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)cc1
InChIInChI=1S/C27H27N7O4S/c1-38-22-12-10-20(11-13-22)33-27(35)32-19-8-6-18(7-9-19)24-17-29-26-31-21-4-2-5-23(16-21)39(36,37)30-15-3-14-28-25(24)34-26/h2,4-13,16-17,30H,3,14-15H2,1H3,(H2,32,33,35)(H2,28,29,31,34)
InChIKeyCRRNHYVWJDKZBA-UHFFFAOYSA-N
XLogP4.63
TPSA146.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea (CID 11512264) is 1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)cc1.
What is the InChIKey of 1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is CRRNHYVWJDKZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4S/c1-38-22-12-10-20(11-13-22)33-27(35)32-19-8-6-18(7-9-19)24-17-29-26-31-21-4-2-5-23(16-21)39(36,37)30-15-3-14-28-25(24)34-26/h2,4-13,16-17,30H,3,14-15H2,1H3,(H2,32,33,35)(H2,28,29,31,34).
What are the key properties of 1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea?
1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 545.63 g/mol, XLogP of 4.63, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 11512264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).