5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one

C25H25N3OS — CID 123944495

IUPAC5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one
SMILESCc1ccc(-c2ccc3c(ccc4sc5c(c43)NCC(C)C(C)C(C)C5=O)n2)cn1
InChIInChI=1S/C25H25N3OS/c1-13-11-27-23-22-18-7-8-19(17-6-5-14(2)26-12-17)28-20(18)9-10-21(22)30-25(23)24(29)16(4)15(13)3/h5-10,12-13,15-16,27H,11H2,1-4H3
InChIKeyVYSHHSJAGGNKMB-UHFFFAOYSA-N
MW415.56 g/mol
LogP6.34
Rot. Bonds1

About 5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one

5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one (PubChem CID 123944495) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one.

Molecular Properties

Compound Name5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one
PubChem CID123944495
Molecular FormulaC25H25N3OS
Molecular Weight415.56 g/mol
Exact Mass415.17
IUPAC Name5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one
SMILESCc1ccc(-c2ccc3c(ccc4sc5c(c43)NCC(C)C(C)C(C)C5=O)n2)cn1
InChIInChI=1S/C25H25N3OS/c1-13-11-27-23-22-18-7-8-19(17-6-5-14(2)26-12-17)28-20(18)9-10-21(22)30-25(23)24(29)16(4)15(13)3/h5-10,12-13,15-16,27H,11H2,1-4H3
InChIKeyVYSHHSJAGGNKMB-UHFFFAOYSA-N
XLogP6.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one?
The IUPAC name of 5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one (CID 123944495) is 5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one.
What is the SMILES notation for 5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one?
The canonical SMILES for 5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one is Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NCC(C)C(C)C(C)C5=O)n2)cn1.
What is the InChIKey of 5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one?
The InChIKey is VYSHHSJAGGNKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c1-13-11-27-23-22-18-7-8-19(17-6-5-14(2)26-12-17)28-20(18)9-10-21(22)30-25(23)24(29)16(4)15(13)3/h5-10,12-13,15-16,27H,11H2,1-4H3.
What are the key properties of 5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one?
5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one has a molecular weight of 415.56 g/mol, XLogP of 6.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethyl-16-(6-methyl-3-pyridinyl)-10-thia-3,15-diazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one is sourced from PubChem (CID 123944495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).