[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C22H28N4O — CID 70759840

IUPAC[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C22H28N4O/c27-22(21-19-8-4-5-9-20(19)23-24-21)26-14-17-10-11-18(26)15-25(13-17)12-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,23,24)/t17-,18+/m0/s1
InChIKeyLCCZPXOJFUIORL-ZWKOTPCHSA-N
MW364.49 g/mol
LogP3.03
Rot. Bonds3

About [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 70759840) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID70759840
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C22H28N4O/c27-22(21-19-8-4-5-9-20(19)23-24-21)26-14-17-10-11-18(26)15-25(13-17)12-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,23,24)/t17-,18+/m0/s1
InChIKeyLCCZPXOJFUIORL-ZWKOTPCHSA-N
XLogP3.03
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone with MolForge

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Related Compounds

[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 72894396
(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72891438
1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70762773
1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
CID 141369346
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 70715382
pyrazin-2-yl-[(1S,5R)-6-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72910120
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 72894073
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 70780531
(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(2-ethyl-4-pyridinyl)methanone
CID 156604011
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 111472262
[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 90653457
phenyl-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-2-yl]methanone
CID 110607617

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 70759840) is [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is O=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is LCCZPXOJFUIORL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H28N4O/c27-22(21-19-8-4-5-9-20(19)23-24-21)26-14-17-10-11-18(26)15-25(13-17)12-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,23,24)/t17-,18+/m0/s1.
What are the key properties of [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 364.49 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 70759840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).