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

C35H35BrClN9O3 — CID 157458008

IUPAC(1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(c1cc(Br)cc3[nH]ncc13)C2.O=C1NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H18ClN5O2.C15H17BrN4O/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;1-19-11-3-2-9(15(19)21)7-20(8-11)14-5-10(16)4-13-12(14)6-17-18-13/h1-5,10-12H,6-9H2,(H,22,24)(H,23,28);4-6,9,11H,2-3,7-8H2,1H3,(H,17,18)/t;9-,11+/m.1/s1
InChIKeyBTOXNCANMKPVNQ-DLYMHZGPSA-N
MW745.08 g/mol
LogP5.69
Rot. Bonds3

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

(1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 157458008) has the molecular formula C35H35BrClN9O3 and a molecular weight of 745.08 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;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID157458008
Molecular FormulaC35H35BrClN9O3
Molecular Weight745.08 g/mol
Exact Mass743.17
IUPAC Name(1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(c1cc(Br)cc3[nH]ncc13)C2.O=C1NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H18ClN5O2.C15H17BrN4O/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;1-19-11-3-2-9(15(19)21)7-20(8-11)14-5-10(16)4-13-12(14)6-17-18-13/h1-5,10-12H,6-9H2,(H,22,24)(H,23,28);4-6,9,11H,2-3,7-8H2,1H3,(H,17,18)/t;9-,11+/m.1/s1
InChIKeyBTOXNCANMKPVNQ-DLYMHZGPSA-N
XLogP5.69
TPSA133.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.08
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

(1R,5S)-3-(6-bromo-1H-indol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;1-[4-(6-chloro-1H-indazol-4-yl)-2-ethylpiperazin-1-yl]ethanone;8-(6-chloro-1H-indol-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-indole;methane
CID 158873451
4-[4-(6-chloro-1H-indazol-4-yl)piperazin-1-yl]-N-methylbenzamide;5-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-3-methylimidazolidine-2,4-dione
CID 159175083
(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
8-(6-bromo-1H-indazol-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-(6-chloro-1H-indazol-4-yl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 161608927

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;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 157458008) is (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
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;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1C(=O)[C@@H]2CC[C@H]1CN(c1cc(Br)cc3[nH]ncc13)C2.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;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BTOXNCANMKPVNQ-DLYMHZGPSA-N. The full InChI is InChI=1S/C20H18ClN5O2.C15H17BrN4O/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;1-19-11-3-2-9(15(19)21)7-20(8-11)14-5-10(16)4-13-12(14)6-17-18-13/h1-5,10-12H,6-9H2,(H,22,24)(H,23,28);4-6,9,11H,2-3,7-8H2,1H3,(H,17,18)/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;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
(1R,5S)-3-(6-bromo-1H-indazol-4-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 745.08 g/mol, XLogP of 5.69, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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;8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 157458008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).