1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C23H26N4O — CID 44561453

IUPAC1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccnc(-n2cc(CN3CCC4(CC3)OCc3ccccc34)c(C)n2)c1
InChIInChI=1S/C23H26N4O/c1-17-7-10-24-22(13-17)27-15-20(18(2)25-27)14-26-11-8-23(9-12-26)21-6-4-3-5-19(21)16-28-23/h3-7,10,13,15H,8-9,11-12,14,16H2,1-2H3
InChIKeyAINIYOCWHWRKCA-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.91
Rot. Bonds3

About 1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561453) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561453
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccnc(-n2cc(CN3CCC4(CC3)OCc3ccccc34)c(C)n2)c1
InChIInChI=1S/C23H26N4O/c1-17-7-10-24-22(13-17)27-15-20(18(2)25-27)14-26-11-8-23(9-12-26)21-6-4-3-5-19(21)16-28-23/h3-7,10,13,15H,8-9,11-12,14,16H2,1-2H3
InChIKeyAINIYOCWHWRKCA-UHFFFAOYSA-N
XLogP3.91
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561453) is 1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Cc1ccnc(-n2cc(CN3CCC4(CC3)OCc3ccccc34)c(C)n2)c1.
What is the InChIKey of 1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is AINIYOCWHWRKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-17-7-10-24-22(13-17)27-15-20(18(2)25-27)14-26-11-8-23(9-12-26)21-6-4-3-5-19(21)16-28-23/h3-7,10,13,15H,8-9,11-12,14,16H2,1-2H3.
What are the key properties of 1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 374.49 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[3-methyl-1-(4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).