13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

C22H23N5OS — CID 515052

IUPAC13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)ccnc21
InChIInChI=1S/C22H23N5OS/c1-5-27-20-18(22(28)26-19-13(2)6-7-23-21(19)27)10-16(11-24-20)12-29-17-8-14(3)25-15(4)9-17/h6-11H,5,12H2,1-4H3,(H,26,28)
InChIKeyYZMDGUHXAPIFCJ-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.81
Rot. Bonds4

About 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one (PubChem CID 515052) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one.

Molecular Properties

Compound Name13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
PubChem CID515052
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)ccnc21
InChIInChI=1S/C22H23N5OS/c1-5-27-20-18(22(28)26-19-13(2)6-7-23-21(19)27)10-16(11-24-20)12-29-17-8-14(3)25-15(4)9-17/h6-11H,5,12H2,1-4H3,(H,26,28)
InChIKeyYZMDGUHXAPIFCJ-UHFFFAOYSA-N
XLogP4.81
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The IUPAC name of 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one (CID 515052) is 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one.
What is the SMILES notation for 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The canonical SMILES for 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one is CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)ccnc21.
What is the InChIKey of 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
The InChIKey is YZMDGUHXAPIFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-5-27-20-18(22(28)26-19-13(2)6-7-23-21(19)27)10-16(11-24-20)12-29-17-8-14(3)25-15(4)9-17/h6-11H,5,12H2,1-4H3,(H,26,28).
What are the key properties of 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one?
13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one has a molecular weight of 405.53 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one is sourced from PubChem (CID 515052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).