3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone

C22H28N4O — CID 119638268

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCc1ccc(-n2nc(C(=O)N3CCC4CCC(C3)N4)c3c2CCCC3)cc1
InChIInChI=1S/C22H28N4O/c1-15-6-10-18(11-7-15)26-20-5-3-2-4-19(20)21(24-26)22(27)25-13-12-16-8-9-17(14-25)23-16/h6-7,10-11,16-17,23H,2-5,8-9,12-14H2,1H3
InChIKeyFDMNLVPMSFRLSY-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.03
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 119638268) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID119638268
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCc1ccc(-n2nc(C(=O)N3CCC4CCC(C3)N4)c3c2CCCC3)cc1
InChIInChI=1S/C22H28N4O/c1-15-6-10-18(11-7-15)26-20-5-3-2-4-19(20)21(24-26)22(27)25-13-12-16-8-9-17(14-25)23-16/h6-7,10-11,16-17,23H,2-5,8-9,12-14H2,1H3
InChIKeyFDMNLVPMSFRLSY-UHFFFAOYSA-N
XLogP3.03
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 ≤ 104

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Related Compounds

(3aR,6aS)-5-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 128596945
1-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 119166353
[4-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119559896
[4-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119559895
[4-(methylaminomethyl)piperidin-1-yl]-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 119545856
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 75495801
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 120820092
4-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-2-one
CID 37002063
(3-methylpiperazin-1-yl)-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 119577575
(2,3-dimethylpiperazin-1-yl)-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone;hydrochloride
CID 120571447
(4-hydroxypiperidin-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 110895194

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 119638268) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone is Cc1ccc(-n2nc(C(=O)N3CCC4CCC(C3)N4)c3c2CCCC3)cc1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is FDMNLVPMSFRLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-15-6-10-18(11-7-15)26-20-5-3-2-4-19(20)21(24-26)22(27)25-13-12-16-8-9-17(14-25)23-16/h6-7,10-11,16-17,23H,2-5,8-9,12-14H2,1H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 364.49 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 119638268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).