4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one

C22H27N3O2 — CID 175761399

IUPAC4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one
SMILESCc1nn(C2CCCNC2)c2cccc(C#CCOC3CCC(=O)CC3)c12
InChIInChI=1S/C22H27N3O2/c1-16-22-17(6-4-14-27-20-11-9-19(26)10-12-20)5-2-8-21(22)25(24-16)18-7-3-13-23-15-18/h2,5,8,18,20,23H,3,7,9-15H2,1H3
InChIKeyNGNFGGFTBRMFSM-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.15
Rot. Bonds3

About 4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one

4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one (PubChem CID 175761399) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one
PubChem CID175761399
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one
SMILESCc1nn(C2CCCNC2)c2cccc(C#CCOC3CCC(=O)CC3)c12
InChIInChI=1S/C22H27N3O2/c1-16-22-17(6-4-14-27-20-11-9-19(26)10-12-20)5-2-8-21(22)25(24-16)18-7-3-13-23-15-18/h2,5,8,18,20,23H,3,7,9-15H2,1H3
InChIKeyNGNFGGFTBRMFSM-UHFFFAOYSA-N
XLogP3.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-4-[3-[(3R)-pyrrolidin-3-yl]oxyprop-1-ynyl]indazol-1-yl]piperidine-2,6-dione
CID 164596399
3-methyl-1-piperidin-3-yl-4-[3-(piperidin-4-yloxymethyl)cyclobutyl]oxyindazole
CID 175761401
3-[4-[3-[1-[[4-[3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxyprop-1-ynyl]-3-methylindazol-1-yl]piperidine-2,6-dione
CID 175761280
3,4-dimethyl-1-piperidin-4-ylindazole
CID 84692853
4,6-dimethyl-2-[(3R)-piperidin-3-yl]pyridazin-3-one
CID 166162675
3-(3,5-dimethylpyrazol-1-yl)piperidine
CID 54592912
2-(3,5-dimethyl-1-piperidin-3-ylpyrazol-4-yl)acetonitrile
CID 105473102
3-methyl-1-pyrrolidin-3-ylindazol-7-ol
CID 84682925
3-(difluoromethyl)-1-[4-[[4-[3-[(3-methyl-1-piperidin-3-ylindazol-4-yl)oxymethyl]cyclobutyl]oxypiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-amine
CID 175761270
1-(3,5-dimethyl-1-piperidin-3-ylpyrazol-4-yl)cyclopropan-1-amine
CID 105495263
1,3-dimethyl-4-(piperidin-3-ylmethyl)indazole
CID 117360761
3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120703

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one?
The IUPAC name of 4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one (CID 175761399) is 4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one?
The canonical SMILES for 4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one is Cc1nn(C2CCCNC2)c2cccc(C#CCOC3CCC(=O)CC3)c12.
What is the InChIKey of 4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one?
The InChIKey is NGNFGGFTBRMFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16-22-17(6-4-14-27-20-11-9-19(26)10-12-20)5-2-8-21(22)25(24-16)18-7-3-13-23-15-18/h2,5,8,18,20,23H,3,7,9-15H2,1H3.
What are the key properties of 4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one?
4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one has a molecular weight of 365.48 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-1-piperidin-3-ylindazol-4-yl)prop-2-ynoxy]cyclohexan-1-one is sourced from PubChem (CID 175761399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).