13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one

C20H22N4OS — CID 1405619

IUPAC13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one
SMILESCC(C)Sc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3
InChIInChI=1S/C20H22N4OS/c1-12(2)26-19-23-22-18-21-16-14-8-4-3-7-13(14)11-20(9-5-6-10-20)15(16)17(25)24(18)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,21,22)
InChIKeyVHANSDWQJXCAJO-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.95
Rot. Bonds2

About 13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one

13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one (PubChem CID 1405619) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one.

Molecular Properties

Compound Name13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one
PubChem CID1405619
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one
SMILESCC(C)Sc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3
InChIInChI=1S/C20H22N4OS/c1-12(2)26-19-23-22-18-21-16-14-8-4-3-7-13(14)11-20(9-5-6-10-20)15(16)17(25)24(18)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,21,22)
InChIKeyVHANSDWQJXCAJO-UHFFFAOYSA-N
XLogP3.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-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 13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one?
The IUPAC name of 13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one (CID 1405619) is 13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one.
What is the SMILES notation for 13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one?
The canonical SMILES for 13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one is CC(C)Sc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3.
What is the InChIKey of 13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one?
The InChIKey is VHANSDWQJXCAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-12(2)26-19-23-22-18-21-16-14-8-4-3-7-13(14)11-20(9-5-6-10-20)15(16)17(25)24(18)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,21,22).
What are the key properties of 13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one?
13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one has a molecular weight of 366.49 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-propan-2-ylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-11-one is sourced from PubChem (CID 1405619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).