4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C16H21N3OS — CID 177208176

IUPAC4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCC(S)N1CCC2C(C1)c1cccc3c1N2CC(=O)N3C
InChIInChI=1S/C16H21N3OS/c1-10(21)18-7-6-13-12(8-18)11-4-3-5-14-16(11)19(13)9-15(20)17(14)2/h3-5,10,12-13,21H,6-9H2,1-2H3
InChIKeyRQVZBVGWWBBLSN-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.92
Rot. Bonds1

About 4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 177208176) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID177208176
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCC(S)N1CCC2C(C1)c1cccc3c1N2CC(=O)N3C
InChIInChI=1S/C16H21N3OS/c1-10(21)18-7-6-13-12(8-18)11-4-3-5-14-16(11)19(13)9-15(20)17(14)2/h3-5,10,12-13,21H,6-9H2,1-2H3
InChIKeyRQVZBVGWWBBLSN-UHFFFAOYSA-N
XLogP1.92
TPSA26.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of 4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 177208176) is 4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for 4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for 4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is CC(S)N1CCC2C(C1)c1cccc3c1N2CC(=O)N3C.
What is the InChIKey of 4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is RQVZBVGWWBBLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-10(21)18-7-6-13-12(8-18)11-4-3-5-14-16(11)19(13)9-15(20)17(14)2/h3-5,10,12-13,21H,6-9H2,1-2H3.
What are the key properties of 4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 303.43 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 177208176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).