4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one

C21H24N2OS — CID 1385674

IUPAC4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one
SMILESCc1ccc2c(c1)-c1nc3n(c(=O)c1C1(CCCCC1)C2)CCCS3
InChIInChI=1S/C21H24N2OS/c1-14-6-7-15-13-21(8-3-2-4-9-21)17-18(16(15)12-14)22-20-23(19(17)24)10-5-11-25-20/h6-7,12H,2-5,8-11,13H2,1H3
InChIKeyGGSWATQIQCZMLN-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.47
Rot. Bonds

About 4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one

4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one (PubChem CID 1385674) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one.

Molecular Properties

Compound Name4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one
PubChem CID1385674
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one
SMILESCc1ccc2c(c1)-c1nc3n(c(=O)c1C1(CCCCC1)C2)CCCS3
InChIInChI=1S/C21H24N2OS/c1-14-6-7-15-13-21(8-3-2-4-9-21)17-18(16(15)12-14)22-20-23(19(17)24)10-5-11-25-20/h6-7,12H,2-5,8-11,13H2,1H3
InChIKeyGGSWATQIQCZMLN-UHFFFAOYSA-N
XLogP4.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one?
The IUPAC name of 4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one (CID 1385674) is 4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one.
What is the SMILES notation for 4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one?
The canonical SMILES for 4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one is Cc1ccc2c(c1)-c1nc3n(c(=O)c1C1(CCCCC1)C2)CCCS3.
What is the InChIKey of 4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one?
The InChIKey is GGSWATQIQCZMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-14-6-7-15-13-21(8-3-2-4-9-21)17-18(16(15)12-14)22-20-23(19(17)24)10-5-11-25-20/h6-7,12H,2-5,8-11,13H2,1H3.
What are the key properties of 4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one?
4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one has a molecular weight of 352.50 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylspiro[16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,17-pentaene-9,1'-cyclohexane]-11-one is sourced from PubChem (CID 1385674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).