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

C21H23N5OS — CID 170158734

IUPAC5-[(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
SMILESCC1CNc2c(sc3ccc4nc(N5C[C@H]6CC[C@@H]5CN6)ccc4c23)C(=O)N1
InChIInChI=1S/C21H23N5OS/c1-11-8-23-19-18-14-4-7-17(26-10-12-2-3-13(26)9-22-12)25-15(14)5-6-16(18)28-20(19)21(27)24-11/h4-7,11-13,22-23H,2-3,8-10H2,1H3,(H,24,27)/t11?,12-,13-/m1/s1
InChIKeyUGESLIIHSPNLMP-VFRRUGBOSA-N
MW393.52 g/mol
LogP2.93
Rot. Bonds1

About 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

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 (PubChem CID 170158734) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID170158734
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name5-[(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
SMILESCC1CNc2c(sc3ccc4nc(N5C[C@H]6CC[C@@H]5CN6)ccc4c23)C(=O)N1
InChIInChI=1S/C21H23N5OS/c1-11-8-23-19-18-14-4-7-17(26-10-12-2-3-13(26)9-22-12)25-15(14)5-6-16(18)28-20(19)21(27)24-11/h4-7,11-13,22-23H,2-3,8-10H2,1H3,(H,24,27)/t11?,12-,13-/m1/s1
InChIKeyUGESLIIHSPNLMP-VFRRUGBOSA-N
XLogP2.93
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CNc2c(sc3ccc4nc(N5C[C@H]6CC[C@@H]5CN6)ccc4c23)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is UGESLIIHSPNLMP-VFRRUGBOSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-11-8-23-19-18-14-4-7-17(26-10-12-2-3-13(26)9-22-12)25-15(14)5-6-16(18)28-20(19)21(27)24-11/h4-7,11-13,22-23H,2-3,8-10H2,1H3,(H,24,27)/t11?,12-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 393.52 g/mol, XLogP of 2.93, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170158734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).