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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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).