5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one

C35H36N8O3S — CID 164943762

IUPAC5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one
SMILESCC(C)n1cc(-c2c(-c3ccc4c(cnn4C)c3)c3c4c(cnc3n2S(=O)(=O)c2ccccc2)N(C)C(=O)C42CCCNCC2)cn1
InChIInChI=1S/C35H36N8O3S/c1-22(2)42-21-25(19-39-42)32-29(23-11-12-27-24(17-23)18-38-41(27)4)30-31-28(40(3)34(44)35(31)13-8-15-36-16-14-35)20-37-33(30)43(32)47(45,46)26-9-6-5-7-10-26/h5-7,9-12,17-22,36H,8,13-16H2,1-4H3
InChIKeyZZYOASTUXCBXPA-UHFFFAOYSA-N
MW648.79 g/mol
LogP5.26
Rot. Bonds5

About 5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one

5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one (PubChem CID 164943762) has the molecular formula C35H36N8O3S and a molecular weight of 648.79 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one
PubChem CID164943762
Molecular FormulaC35H36N8O3S
Molecular Weight648.79 g/mol
Exact Mass648.26
IUPAC Name5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one
SMILESCC(C)n1cc(-c2c(-c3ccc4c(cnn4C)c3)c3c4c(cnc3n2S(=O)(=O)c2ccccc2)N(C)C(=O)C42CCCNCC2)cn1
InChIInChI=1S/C35H36N8O3S/c1-22(2)42-21-25(19-39-42)32-29(23-11-12-27-24(17-23)18-38-41(27)4)30-31-28(40(3)34(44)35(31)13-8-15-36-16-14-35)20-37-33(30)43(32)47(45,46)26-9-6-5-7-10-26/h5-7,9-12,17-22,36H,8,13-16H2,1-4H3
InChIKeyZZYOASTUXCBXPA-UHFFFAOYSA-N
XLogP5.26
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one?
The IUPAC name of 5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one (CID 164943762) is 5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one.
What is the SMILES notation for 5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one?
The canonical SMILES for 5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one is CC(C)n1cc(-c2c(-c3ccc4c(cnn4C)c3)c3c4c(cnc3n2S(=O)(=O)c2ccccc2)N(C)C(=O)C42CCCNCC2)cn1.
What is the InChIKey of 5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one?
The InChIKey is ZZYOASTUXCBXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O3S/c1-22(2)42-21-25(19-39-42)32-29(23-11-12-27-24(17-23)18-38-41(27)4)30-31-28(40(3)34(44)35(31)13-8-15-36-16-14-35)20-37-33(30)43(32)47(45,46)26-9-6-5-7-10-26/h5-7,9-12,17-22,36H,8,13-16H2,1-4H3.
What are the key properties of 5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one?
5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one has a molecular weight of 648.79 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-10-methyl-3-(1-methylindazol-5-yl)-4-(1-propan-2-ylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one is sourced from PubChem (CID 164943762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).