4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one

C33H38N8O3S — CID 164943922

IUPAC4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one
SMILES[2H]C([2H])([2H])N1C(=O)C2(CCCN(S(=O)(=O)CC)CC2)c2c1cnc1[nH]c(-c3cnn(C(C)C4CC4)c3)c(-c3ccc4c(cnn4C)c3)c21
InChIInChI=1S/C33H38N8O3S/c1-5-45(43,44)40-13-6-11-33(12-14-40)29-26(38(3)32(33)42)18-34-31-28(29)27(22-9-10-25-23(15-22)16-35-39(25)4)30(37-31)24-17-36-41(19-24)20(2)21-7-8-21/h9-10,15-21H,5-8,11-14H2,1-4H3,(H,34,37)/i3D3
InChIKeyCXVGSIJEGHXNDQ-HPRDVNIFSA-N
MW629.81 g/mol
LogP5.00
Rot. Bonds7

About 4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one

4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one (PubChem CID 164943922) has the molecular formula C33H38N8O3S and a molecular weight of 629.81 g/mol. Its IUPAC name is 4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one.

Molecular Properties

Compound Name4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one
PubChem CID164943922
Molecular FormulaC33H38N8O3S
Molecular Weight629.81 g/mol
Exact Mass629.30
IUPAC Name4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one
SMILES[2H]C([2H])([2H])N1C(=O)C2(CCCN(S(=O)(=O)CC)CC2)c2c1cnc1[nH]c(-c3cnn(C(C)C4CC4)c3)c(-c3ccc4c(cnn4C)c3)c21
InChIInChI=1S/C33H38N8O3S/c1-5-45(43,44)40-13-6-11-33(12-14-40)29-26(38(3)32(33)42)18-34-31-28(29)27(22-9-10-25-23(15-22)16-35-39(25)4)30(37-31)24-17-36-41(19-24)20(2)21-7-8-21/h9-10,15-21H,5-8,11-14H2,1-4H3,(H,34,37)/i3D3
InChIKeyCXVGSIJEGHXNDQ-HPRDVNIFSA-N
XLogP5.00
TPSA122.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one with MolForge

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Related Compounds

2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-1'-yl]sulfonylcyclopropyl]acetonitrile;2,2,2-trifluoroacetic acid
CID 175777165
2-[1-[10-methyl-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]cyclopentyl]acetonitrile;2,2,2-trifluoroacetic acid
CID 175777189
1-(2-amino-2-oxoethyl)-N-[(1'R,12R)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-[1-(trideuteriomethyl)indazol-5-yl]spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-yl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175777104
1'-[[1-(isocyanomethyl)cyclopropyl]methyl]-10-methoxy-3-(1-methylindazol-5-yl)-4-(1-methylpyrazol-4-yl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,3'-pyrrolidine]-11-one
CID 164943864
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
2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide
CID 164943789
2-[4-[11-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-methyl-12-(1-methylindazol-5-yl)-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]cyclohexyl]acetonitrile
CID 162432595
N-methyl-N-[4-(methylamino)-3-(1-methylindazol-5-yl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]formamide
CID 162432455
10-methyl-4-[4-[(4-methylsulfinylpiperidin-1-yl)methyl]phenyl]-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-oxane]-11-one
CID 167175390
2-[5-(benzenesulfonyl)-10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-12-(2-oxoethyl)-3-[1-(trideuteriomethyl)indazol-5-yl]-5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-12-yl]acetaldehyde
CID 164943896
2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile
CID 164943938
3-cyclopentyl-11-[3-fluoro-1-(trihydroxymethyl)pyrazol-4-yl]-5-methyl-12-(1-propan-2-ylindazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 169191538

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)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 4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one (CID 164943922) is 4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)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 4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)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 4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one is [2H]C([2H])([2H])N1C(=O)C2(CCCN(S(=O)(=O)CC)CC2)c2c1cnc1[nH]c(-c3cnn(C(C)C4CC4)c3)c(-c3ccc4c(cnn4C)c3)c21.
What is the InChIKey of 4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one?
The InChIKey is CXVGSIJEGHXNDQ-HPRDVNIFSA-N. The full InChI is InChI=1S/C33H38N8O3S/c1-5-45(43,44)40-13-6-11-33(12-14-40)29-26(38(3)32(33)42)18-34-31-28(29)27(22-9-10-25-23(15-22)16-35-39(25)4)30(37-31)24-17-36-41(19-24)20(2)21-7-8-21/h9-10,15-21H,5-8,11-14H2,1-4H3,(H,34,37)/i3D3.
What are the key properties of 4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)spiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-azepane]-11-one?
4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)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 629.81 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-cyclopropylethyl)pyrazol-4-yl]-1'-ethylsulfonyl-3-(1-methylindazol-5-yl)-10-(trideuteriomethyl)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 164943922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).