9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one

C36H41Cl2N9O3S — CID 158804144

IUPAC9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCS(=O)(=O)N1CCC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)CC1.O=c1[nH]c2ccccc2n1C1CCN(c2cc(Cl)cc3[nH]ncc23)CC1
InChIInChI=1S/C19H18ClN5O.C17H23ClN4O2S/c20-12-9-16-14(11-21-23-16)18(10-12)24-7-5-13(6-8-24)25-17-4-2-1-3-15(17)22-19(25)26;1-25(23,24)22-8-4-17(5-9-22)2-6-21(7-3-17)16-11-13(18)10-15-14(16)12-19-20-15/h1-4,9-11,13H,5-8H2,(H,21,23)(H,22,26);10-12H,2-9H2,1H3,(H,19,20)
InChIKeyITVYHGHWCVCUTH-UHFFFAOYSA-N
MW750.76 g/mol
LogP6.56
Rot. Bonds4

About 9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one

9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 158804144) has the molecular formula C36H41Cl2N9O3S and a molecular weight of 750.76 g/mol. Its IUPAC name is 9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID158804144
Molecular FormulaC36H41Cl2N9O3S
Molecular Weight750.76 g/mol
Exact Mass749.24
IUPAC Name9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCS(=O)(=O)N1CCC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)CC1.O=c1[nH]c2ccccc2n1C1CCN(c2cc(Cl)cc3[nH]ncc23)CC1
InChIInChI=1S/C19H18ClN5O.C17H23ClN4O2S/c20-12-9-16-14(11-21-23-16)18(10-12)24-7-5-13(6-8-24)25-17-4-2-1-3-15(17)22-19(25)26;1-25(23,24)22-8-4-17(5-9-22)2-6-21(7-3-17)16-11-13(18)10-15-14(16)12-19-20-15/h1-4,9-11,13H,5-8H2,(H,21,23)(H,22,26);10-12H,2-9H2,1H3,(H,19,20)
InChIKeyITVYHGHWCVCUTH-UHFFFAOYSA-N
XLogP6.56
TPSA139.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.76
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indazole;1-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indazole;7-(1H-indazol-4-yl)-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one;1-[4-[6-(trifluoromethyl)-1H-indazol-4-yl]piperazin-1-yl]ethanone
CID 158138202
6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indazole;1-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;7-(1H-indazol-4-yl)-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one;4-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)-1H-indazole;1-[4-[6-(trifluoromethyl)-1H-indazol-4-yl]piperazin-1-yl]ethanone
CID 159390344
6-chloro-4-(3-ethyl-4-methylsulfonylpiperazin-1-yl)-1H-indazole;4-(6-chloro-1H-indazol-4-yl)-N,N-dimethylpiperazine-1-carboxamide;4-(6-chloro-1H-indazol-4-yl)-N-methylpiperazine-1-carboxamide;4-(6-chloro-1H-indazol-4-yl)piperazine-1-sulfonamide;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]piperazin-1-yl]ethanone
CID 160070402
4-(6-chloro-1H-indazol-4-yl)-N-methylpiperazine-1-carboxamide;6-chloro-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazole;4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)-1H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]piperazin-1-yl]ethanone
CID 160274559
1-(1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 121326151
6-chloro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indazole;4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indazole;1-[4-(1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indazol-4-yl)-2-methylpiperazin-1-yl]ethanone;4-(3-methyl-4-methylsulfonylpiperazin-1-yl)-1H-indazole
CID 157092304
6-chloro-4-cyclohexyl-1H-indazole;1-[8-(6-chloro-1H-indazol-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone;1-[9-(6-chloro-1H-indazol-4-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;6-chloro-4-(2-methylsulfonyl-2,7-diazaspiro[3.5]nonan-7-yl)-1H-indazole
CID 157240168
6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indazole;1-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indazole;5-(4-methylsulfonylpiperazin-1-yl)-1H-indazole
CID 157348032
1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole
CID 157493976
N-[1-(6-chloro-1H-indazol-4-yl)-3,3-dimethylpiperidin-4-yl]acetamide;N-[1-(6-chloro-1H-indazol-4-yl)-3,3-dimethylpiperidin-4-yl]methanesulfonamide;4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indazole-6-carbonitrile
CID 157528513
2-[4-(6-chloro-1H-indazol-4-yl)piperazin-1-yl]-N,N-dimethylacetamide;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;4-(4-methylsulfonylpiperazin-1-yl)-6-propan-2-yl-1H-indazole;1-[4-(6-propan-2-yl-1H-indazol-4-yl)piperazin-1-yl]ethanone
CID 157766038
N-[[1-(6-chloro-1H-indazol-4-yl)piperidin-3-yl]methyl]acetamide;N-[[1-(6-chloro-1H-indazol-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(6-chloro-1H-indazol-4-yl)piperidin-3-yl]methyl]-N-methylacetamide;N-[[1-(6-chloro-1H-indazol-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide
CID 157889831

Frequently Asked Questions

What is the IUPAC name of 9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 158804144) is 9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one is CS(=O)(=O)N1CCC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)CC1.O=c1[nH]c2ccccc2n1C1CCN(c2cc(Cl)cc3[nH]ncc23)CC1.
What is the InChIKey of 9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ITVYHGHWCVCUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O.C17H23ClN4O2S/c20-12-9-16-14(11-21-23-16)18(10-12)24-7-5-13(6-8-24)25-17-4-2-1-3-15(17)22-19(25)26;1-25(23,24)22-8-4-17(5-9-22)2-6-21(7-3-17)16-11-13(18)10-15-14(16)12-19-20-15/h1-4,9-11,13H,5-8H2,(H,21,23)(H,22,26);10-12H,2-9H2,1H3,(H,19,20).
What are the key properties of 9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one?
9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 750.76 g/mol, XLogP of 6.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-chloro-1H-indazol-4-yl)-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane;3-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 158804144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).