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

C23H26N4O — CID 44561493

IUPAC1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1cccnc1-n1cc(CN2CCC3(CC2)OCc2ccccc23)c(C)n1
InChIInChI=1S/C23H26N4O/c1-17-6-5-11-24-22(17)27-15-20(18(2)25-27)14-26-12-9-23(10-13-26)21-8-4-3-7-19(21)16-28-23/h3-8,11,15H,9-10,12-14,16H2,1-2H3
InChIKeySLRRKIAIUARVQX-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.91
Rot. Bonds3

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

1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561493) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561493
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1cccnc1-n1cc(CN2CCC3(CC2)OCc2ccccc23)c(C)n1
InChIInChI=1S/C23H26N4O/c1-17-6-5-11-24-22(17)27-15-20(18(2)25-27)14-26-12-9-23(10-13-26)21-8-4-3-7-19(21)16-28-23/h3-8,11,15H,9-10,12-14,16H2,1-2H3
InChIKeySLRRKIAIUARVQX-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-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561493) is 1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Cc1cccnc1-n1cc(CN2CCC3(CC2)OCc2ccccc23)c(C)n1.
What is the InChIKey of 1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is SLRRKIAIUARVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-17-6-5-11-24-22(17)27-15-20(18(2)25-27)14-26-12-9-23(10-13-26)21-8-4-3-7-19(21)16-28-23/h3-8,11,15H,9-10,12-14,16H2,1-2H3.
What are the key properties of 1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[[3-methyl-1-(3-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-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).