4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole

C26H27N3O2S — CID 4533219

IUPAC4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3CCn4c5c(c6cc(C)ccc64)CCCC53)n2)cc1OC
InChIInChI=1S/C26H27N3O2S/c1-16-7-9-21-19(13-16)18-5-4-6-22-25(18)28(21)11-12-29(22)26-27-20(15-32-26)17-8-10-23(30-2)24(14-17)31-3/h7-10,13-15,22H,4-6,11-12H2,1-3H3
InChIKeyQCAAVDMBZSQLLQ-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.99
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole

4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole (PubChem CID 4533219) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole
PubChem CID4533219
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3CCn4c5c(c6cc(C)ccc64)CCCC53)n2)cc1OC
InChIInChI=1S/C26H27N3O2S/c1-16-7-9-21-19(13-16)18-5-4-6-22-25(18)28(21)11-12-29(22)26-27-20(15-32-26)17-8-10-23(30-2)24(14-17)31-3/h7-10,13-15,22H,4-6,11-12H2,1-3H3
InChIKeyQCAAVDMBZSQLLQ-UHFFFAOYSA-N
XLogP5.99
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole (CID 4533219) is 4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole is COc1ccc(-c2csc(N3CCn4c5c(c6cc(C)ccc64)CCCC53)n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole?
The InChIKey is QCAAVDMBZSQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-16-7-9-21-19(13-16)18-5-4-6-22-25(18)28(21)11-12-29(22)26-27-20(15-32-26)17-8-10-23(30-2)24(14-17)31-3/h7-10,13-15,22H,4-6,11-12H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole?
4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole has a molecular weight of 445.59 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole is sourced from PubChem (CID 4533219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).