1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine]

C21H25ClN2O — CID 169138217

IUPAC1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine]
SMILESCc1ccc2c(c1)C1(CCN(Cc3ccc(Cl)nc3)CC1)OC2(C)C
InChIInChI=1S/C21H25ClN2O/c1-15-4-6-17-18(12-15)21(25-20(17,2)3)8-10-24(11-9-21)14-16-5-7-19(22)23-13-16/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyPJPGMATXXYBUTG-UHFFFAOYSA-N
MW356.90 g/mol
LogP4.80
Rot. Bonds2

About 1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine]

1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine] (PubChem CID 169138217) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine]
PubChem CID169138217
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine]
SMILESCc1ccc2c(c1)C1(CCN(Cc3ccc(Cl)nc3)CC1)OC2(C)C
InChIInChI=1S/C21H25ClN2O/c1-15-4-6-17-18(12-15)21(25-20(17,2)3)8-10-24(11-9-21)14-16-5-7-19(22)23-13-16/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyPJPGMATXXYBUTG-UHFFFAOYSA-N
XLogP4.80
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1,1,5-trimethyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[2-benzofuran-3,4'-piperidine]
CID 169138377
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-amine
CID 43556713
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63102065
2-chloro-5-[(4-methylpyrazol-1-yl)methyl]pyridine
CID 60872723
5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
CID 170113226
4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane
CID 60773865
2-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 35321083
5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylpyridine
CID 143579558
1-[(6-chloro-3-pyridinyl)methyl]-4-(1-phenylethyl)piperazine
CID 59382116
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659

Frequently Asked Questions

What is the IUPAC name of 1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine] (CID 169138217) is 1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine] is Cc1ccc2c(c1)C1(CCN(Cc3ccc(Cl)nc3)CC1)OC2(C)C.
What is the InChIKey of 1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine]?
The InChIKey is PJPGMATXXYBUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-15-4-6-17-18(12-15)21(25-20(17,2)3)8-10-24(11-9-21)14-16-5-7-19(22)23-13-16/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine]?
1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine] has a molecular weight of 356.90 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 169138217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).