(1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole

C66H76BrCl3N18O7S — CID 159244942

About (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole

(1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole (PubChem CID 159244942) has the molecular formula C66H76BrCl3N18O7S and a molecular weight of 1451.78 g/mol. Its IUPAC name is (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole.

Molecular Properties

• Compound Name: (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole
• PubChem CID: 159244942
• Molecular Formula: C66H76BrCl3N18O7S
• Molecular Weight: 1451.78 g/mol
• Exact Mass: 1448.41
• IUPAC Name: (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole
• SMILES: CC(=O)N1CCN(c2cc(Cl)cc3[nH]ncc23)CC1CO.CN1C(=O)[C@@H]2CC[C@H]1CN(c1cc(Br)cc3[nH]ncc13)C2.CS(=O)(=O)N1CCN(C2CCN(c3cc(Cl)cc4[nH]ncc34)CC2)CC1.O=C1NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C20H18ClN5O2.C17H24ClN5O2S.C15H17BrN4O.C14H17ClN4O2/c21-13-10-16-15(12-22-24-16)17(11-13)25-8-6-20(7-9-25)18(27)26(19(28)23-20)14-4-2-1-3-5-14;1-26(24,25)23-8-6-21(7-9-23)14-2-4-22(5-3-14)17-11-13(18)10-16-15(17)12-19-20-16;1-19-11-3-2-9(15(19)21)7-20(8-11)14-5-10(16)4-13-12(14)6-17-18-13;1-9(21)19-3-2-18(7-11(19)8-20)14-5-10(15)4-13-12(14)6-16-17-13/h1-5,10-12H,6-9H2,(H,22,24)(H,23,28);10-12,14H,2-9H2,1H3,(H,19,20);4-6,9,11H,2-3,7-8H2,1H3,(H,17,18);4-6,11,20H,2-3,7-8H2,1H3,(H,16,17)/t;;9-,11+;/m..1./s1
• InChIKey: KUOHGGMOAWOLMQ-IQIIDADQSA-N
• XLogP: 8.70
• TPSA: 278.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1451.78
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

The IUPAC name of (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole (CID 159244942) is (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole.

What is the SMILES notation for (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

The canonical SMILES for (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole is CC(=O)N1CCN(c2cc(Cl)cc3[nH]ncc23)CC1CO.CN1C(=O)[C@@H]2CC[C@H]1CN(c1cc(Br)cc3[nH]ncc13)C2.CS(=O)(=O)N1CCN(C2CCN(c3cc(Cl)cc4[nH]ncc34)CC2)CC1.O=C1NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C(=O)N1c1ccccc1.

What is the InChIKey of (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

The InChIKey is KUOHGGMOAWOLMQ-IQIIDADQSA-N. The full InChI is InChI=1S/C20H18ClN5O2.C17H24ClN5O2S.C15H17BrN4O.C14H17ClN4O2/c21-13-10-16-15(12-22-24-16)17(11-13)25-8-6-20(7-9-25)18(27)26(19(28)23-20)14-4-2-1-3-5-14;1-26(24,25)23-8-6-21(7-9-23)14-2-4-22(5-3-14)17-11-13(18)10-16-15(17)12-19-20-16;1-19-11-3-2-9(15(19)21)7-20(8-11)14-5-10(16)4-13-12(14)6-17-18-13;1-9(21)19-3-2-18(7-11(19)8-20)14-5-10(15)4-13-12(14)6-16-17-13/h1-5,10-12H,6-9H2,(H,22,24)(H,23,28);10-12,14H,2-9H2,1H3,(H,19,20);4-6,9,11H,2-3,7-8H2,1H3,(H,17,18);4-6,11,20H,2-3,7-8H2,1H3,(H,16,17)/t;;9-,11+;/m..1./s1.

What are the key properties of (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole?

(1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole has a molecular weight of 1451.78 g/mol, XLogP of 8.70, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-(hydroxymethyl)piperazin-1-yl]ethanone;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;6-chloro-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]-1H-indazole is sourced from PubChem (CID 159244942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).