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

C20H21ClN2O2 — CID 170113226

IUPAC5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
SMILESCc1ccc(CN2CCC3(CC2)OC(C=O)c2ccc(Cl)cc23)cn1
InChIInChI=1S/C20H21ClN2O2/c1-14-2-3-15(11-22-14)12-23-8-6-20(7-9-23)18-10-16(21)4-5-17(18)19(13-24)25-20/h2-5,10-11,13,19H,6-9,12H2,1H3
InChIKeyBXVLFVSGCGJOAT-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.80
Rot. Bonds3

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

5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde (PubChem CID 170113226) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
PubChem CID170113226
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
SMILESCc1ccc(CN2CCC3(CC2)OC(C=O)c2ccc(Cl)cc23)cn1
InChIInChI=1S/C20H21ClN2O2/c1-14-2-3-15(11-22-14)12-23-8-6-20(7-9-23)18-10-16(21)4-5-17(18)19(13-24)25-20/h2-5,10-11,13,19H,6-9,12H2,1H3
InChIKeyBXVLFVSGCGJOAT-UHFFFAOYSA-N
XLogP3.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1'-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde
CID 170107956
1'-[(4-carbamoylphenyl)methyl]-5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138205
5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylpyridine
CID 143579558
5-chloro-1'-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169137889
5-chloro-N-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138197
2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]ethanamine
CID 134406832
1'-[(6-chloro-3-pyridinyl)methyl]-1,1,5-trimethylspiro[2-benzofuran-3,4'-piperidine]
CID 169138217
5-chloro-1'-[[1-[(4-hydroxy-1-oxothian-4-yl)methyl]pyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 169138287
1-tert-butyl-5-chloro-1'-[(4-chlorophenyl)methyl]spiro[2H-indole-3,4'-piperidine]
CID 58172220
tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 169137990
5-chloro-1'-[(2-fluoro-4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 170107957
[5-chloro-1'-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]methanol
CID 169138056

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde?
The IUPAC name of 5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde (CID 170113226) is 5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde.
What is the SMILES notation for 5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde?
The canonical SMILES for 5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde is Cc1ccc(CN2CCC3(CC2)OC(C=O)c2ccc(Cl)cc23)cn1.
What is the InChIKey of 5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde?
The InChIKey is BXVLFVSGCGJOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-14-2-3-15(11-22-14)12-23-8-6-20(7-9-23)18-10-16(21)4-5-17(18)19(13-24)25-20/h2-5,10-11,13,19H,6-9,12H2,1H3.
What are the key properties of 5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde?
5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde has a molecular weight of 356.85 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[(6-methyl-3-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carbaldehyde is sourced from PubChem (CID 170113226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).