15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C25H26N6OS — CID 170158360

IUPAC15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCC1CN(C)c2c(sc3ccc4nc(-c5ccc(N6CCNCC6)nc5)ccc4c23)C(=O)N1
InChIInChI=1S/C25H26N6OS/c1-15-14-30(2)23-22-17-4-5-18(16-3-8-21(27-13-16)31-11-9-26-10-12-31)29-19(17)6-7-20(22)33-24(23)25(32)28-15/h3-8,13,15,26H,9-12,14H2,1-2H3,(H,28,32)
InChIKeyYBIPUXUYKURGEY-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.49
Rot. Bonds2

About 15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 170158360) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is 15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID170158360
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCC1CN(C)c2c(sc3ccc4nc(-c5ccc(N6CCNCC6)nc5)ccc4c23)C(=O)N1
InChIInChI=1S/C25H26N6OS/c1-15-14-30(2)23-22-17-4-5-18(16-3-8-21(27-13-16)31-11-9-26-10-12-31)29-19(17)6-7-20(22)33-24(23)25(32)28-15/h3-8,13,15,26H,9-12,14H2,1-2H3,(H,28,32)
InChIKeyYBIPUXUYKURGEY-UHFFFAOYSA-N
XLogP3.49
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Launch Full Analysis

Related Compounds

(15R)-15,17-dimethyl-5-(4-propan-2-ylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 167288189
(15R)-15-methyl-5-pyrimidin-5-yl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 45270159
2-[1-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperidin-4-yl]acetaldehyde
CID 166461455
(15R)-5-[1-(azetidin-3-yl)pyrazol-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 177311181
(15R)-5-(2-ethynyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171542335
5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 170158734
2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]pyrazol-1-yl]piperidin-1-yl]acetaldehyde
CID 177311157
3-[3-methyl-5-[2-[4-[4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175617673
(15R)-5-(2-ethynyl-5-methyl-4-pyridinyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171542293
(15R)-5-(2-ethynylimidazol-1-yl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171542375
tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate
CID 118936918
(15R)-15-methyl-5-[2-(2-trimethylsilylethynyl)imidazol-1-yl]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 171541986

Frequently Asked Questions

What is the IUPAC name of 15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of 15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 170158360) is 15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for 15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for 15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is CC1CN(C)c2c(sc3ccc4nc(-c5ccc(N6CCNCC6)nc5)ccc4c23)C(=O)N1.
What is the InChIKey of 15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is YBIPUXUYKURGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-15-14-30(2)23-22-17-4-5-18(16-3-8-21(27-13-16)31-11-9-26-10-12-31)29-19(17)6-7-20(22)33-24(23)25(32)28-15/h3-8,13,15,26H,9-12,14H2,1-2H3,(H,28,32).
What are the key properties of 15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 458.59 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15,17-dimethyl-5-(6-piperazin-1-yl-3-pyridinyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 170158360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).