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

C29H33BrN4O4S — CID 59767056

IUPAC4-bromo-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOCCCN1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCN4CCOCC4)cc3)N2C1=S
InChIInChI=1S/C29H33BrN4O4S/c1-36-13-2-9-33-28(35)25-18-23-22-17-20(30)5-8-24(22)31-26(23)27(34(25)29(33)39)19-3-6-21(7-4-19)38-16-12-32-10-14-37-15-11-32/h3-8,17,25,27,31H,2,9-16,18H2,1H3
InChIKeyDMEGKURDKQMCSU-UHFFFAOYSA-N
MW613.58 g/mol
LogP4.12
Rot. Bonds9

About 4-bromo-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-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-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-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 59767056) has the molecular formula C29H33BrN4O4S and a molecular weight of 613.58 g/mol. Its IUPAC name is 4-bromo-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-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-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
PubChem CID59767056
Molecular FormulaC29H33BrN4O4S
Molecular Weight613.58 g/mol
Exact Mass612.14
IUPAC Name4-bromo-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
SMILESCOCCCN1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCN4CCOCC4)cc3)N2C1=S
InChIInChI=1S/C29H33BrN4O4S/c1-36-13-2-9-33-28(35)25-18-23-22-17-20(30)5-8-24(22)31-26(23)27(34(25)29(33)39)19-3-6-21(7-4-19)38-16-12-32-10-14-37-15-11-32/h3-8,17,25,27,31H,2,9-16,18H2,1H3
InChIKeyDMEGKURDKQMCSU-UHFFFAOYSA-N
XLogP4.12
TPSA70.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-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-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 59767056) is 4-bromo-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-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-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-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-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is COCCCN1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCN4CCOCC4)cc3)N2C1=S.
What is the InChIKey of 4-bromo-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-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 DMEGKURDKQMCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN4O4S/c1-36-13-2-9-33-28(35)25-18-23-22-17-20(30)5-8-24(22)31-26(23)27(34(25)29(33)39)19-3-6-21(7-4-19)38-16-12-32-10-14-37-15-11-32/h3-8,17,25,27,31H,2,9-16,18H2,1H3.
What are the key properties of 4-bromo-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-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-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-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 613.58 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-13-(3-methoxypropyl)-10-[4-(2-morpholin-4-ylethoxy)phenyl]-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 59767056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).