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

C29H33BrN4O3S — CID 59767093

IUPAC4-bromo-10-[4-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCCN4CCOCC4)cc3)N2C1=S
InChIInChI=1S/C29H33BrN4O3S/c1-18(2)33-28(35)25-17-23-22-16-20(30)6-9-24(22)31-26(23)27(34(25)29(33)38)19-4-7-21(8-5-19)37-13-3-10-32-11-14-36-15-12-32/h4-9,16,18,25,27,31H,3,10-15,17H2,1-2H3
InChIKeyBFUVTRGTLLTOKU-UHFFFAOYSA-N
MW597.58 g/mol
LogP4.88
Rot. Bonds7

About 4-bromo-10-[4-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-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-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-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 59767093) has the molecular formula C29H33BrN4O3S and a molecular weight of 597.58 g/mol. Its IUPAC name is 4-bromo-10-[4-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-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-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID59767093
Molecular FormulaC29H33BrN4O3S
Molecular Weight597.58 g/mol
Exact Mass596.15
IUPAC Name4-bromo-10-[4-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCCN4CCOCC4)cc3)N2C1=S
InChIInChI=1S/C29H33BrN4O3S/c1-18(2)33-28(35)25-17-23-22-16-20(30)6-9-24(22)31-26(23)27(34(25)29(33)38)19-4-7-21(8-5-19)37-13-3-10-32-11-14-36-15-12-32/h4-9,16,18,25,27,31H,3,10-15,17H2,1-2H3
InChIKeyBFUVTRGTLLTOKU-UHFFFAOYSA-N
XLogP4.88
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-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-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 59767093) is 4-bromo-10-[4-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-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-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-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-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCCN4CCOCC4)cc3)N2C1=S.
What is the InChIKey of 4-bromo-10-[4-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-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 BFUVTRGTLLTOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN4O3S/c1-18(2)33-28(35)25-17-23-22-16-20(30)6-9-24(22)31-26(23)27(34(25)29(33)38)19-4-7-21(8-5-19)37-13-3-10-32-11-14-36-15-12-32/h4-9,16,18,25,27,31H,3,10-15,17H2,1-2H3.
What are the key properties of 4-bromo-10-[4-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-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-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-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 597.58 g/mol, XLogP of 4.88, 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-(3-morpholin-4-ylpropoxy)phenyl]-13-propan-2-yl-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 59767093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).