4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C28H31BrN4O3S — CID 59767055

IUPAC4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCCCN1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCN4CCOCC4)cc3)N2C1=S
InChIInChI=1S/C28H31BrN4O3S/c1-2-9-32-27(34)24-17-22-21-16-19(29)5-8-23(21)30-25(22)26(33(24)28(32)37)18-3-6-20(7-4-18)36-15-12-31-10-13-35-14-11-31/h3-8,16,24,26,30H,2,9-15,17H2,1H3
InChIKeyPLBWTXITWULQEV-UHFFFAOYSA-N
MW583.55 g/mol
LogP4.49
Rot. Bonds7

About 4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (PubChem CID 59767055) has the molecular formula C28H31BrN4O3S and a molecular weight of 583.55 g/mol. Its IUPAC name is 4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

Molecular Properties

Compound Name4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID59767055
Molecular FormulaC28H31BrN4O3S
Molecular Weight583.55 g/mol
Exact Mass582.13
IUPAC Name4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCCCN1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCN4CCOCC4)cc3)N2C1=S
InChIInChI=1S/C28H31BrN4O3S/c1-2-9-32-27(34)24-17-22-21-16-19(29)5-8-23(21)30-25(22)26(33(24)28(32)37)18-3-6-20(7-4-18)36-15-12-31-10-13-35-14-11-31/h3-8,16,24,26,30H,2,9-15,17H2,1H3
InChIKeyPLBWTXITWULQEV-UHFFFAOYSA-N
XLogP4.49
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The IUPAC name of 4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 59767055) is 4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.
What is the SMILES notation for 4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The canonical SMILES for 4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is CCCN1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCN4CCOCC4)cc3)N2C1=S.
What is the InChIKey of 4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
The InChIKey is PLBWTXITWULQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O3S/c1-2-9-32-27(34)24-17-22-21-16-19(29)5-8-23(21)30-25(22)26(33(24)28(32)37)18-3-6-20(7-4-18)36-15-12-31-10-13-35-14-11-31/h3-8,16,24,26,30H,2,9-15,17H2,1H3.
What are the key properties of 4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?
4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one has a molecular weight of 583.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-[4-(2-morpholin-4-ylethoxy)phenyl]-13-propyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is sourced from PubChem (CID 59767055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).