(15R)-15-methyl-5-pyridin-4-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

C20H16N4OS — CID 45271846

IUPAC(15R)-15-methyl-5-pyridin-4-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
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccncc5)ccc4c23)C(=O)N1
InChIInChI=1S/C20H16N4OS/c1-11-10-22-18-17-13-2-3-14(12-6-8-21-9-7-12)24-15(13)4-5-16(17)26-19(18)20(25)23-11/h2-9,11,22H,10H2,1H3,(H,23,25)/t11-/m1/s1
InChIKeyDIJIJDANNOSBAG-LLVKDONJSA-N
MW360.44 g/mol
LogP4.06
Rot. Bonds1

About (15R)-15-methyl-5-pyridin-4-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

(15R)-15-methyl-5-pyridin-4-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 (PubChem CID 45271846) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is (15R)-15-methyl-5-pyridin-4-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.

Molecular Properties

Compound Name(15R)-15-methyl-5-pyridin-4-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
PubChem CID45271846
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name(15R)-15-methyl-5-pyridin-4-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
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5ccncc5)ccc4c23)C(=O)N1
InChIInChI=1S/C20H16N4OS/c1-11-10-22-18-17-13-2-3-14(12-6-8-21-9-7-12)24-15(13)4-5-16(17)26-19(18)20(25)23-11/h2-9,11,22H,10H2,1H3,(H,23,25)/t11-/m1/s1
InChIKeyDIJIJDANNOSBAG-LLVKDONJSA-N
XLogP4.06
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (15R)-15-methyl-5-pyridin-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-15-methyl-5-pyridin-4-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?
The IUPAC name of (15R)-15-methyl-5-pyridin-4-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 45271846) is (15R)-15-methyl-5-pyridin-4-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.
What is the SMILES notation for (15R)-15-methyl-5-pyridin-4-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?
The canonical SMILES for (15R)-15-methyl-5-pyridin-4-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 is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccncc5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-15-methyl-5-pyridin-4-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?
The InChIKey is DIJIJDANNOSBAG-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-11-10-22-18-17-13-2-3-14(12-6-8-21-9-7-12)24-15(13)4-5-16(17)26-19(18)20(25)23-11/h2-9,11,22H,10H2,1H3,(H,23,25)/t11-/m1/s1.
What are the key properties of (15R)-15-methyl-5-pyridin-4-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?
(15R)-15-methyl-5-pyridin-4-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 has a molecular weight of 360.44 g/mol, XLogP of 4.06, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-15-methyl-5-pyridin-4-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 is sourced from PubChem (CID 45271846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).