1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C28H26Cl2N4O — CID 57402297

IUPAC1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCn1cc(-c2ccc(CN3CCC4(CC3)OC(c3cc(Cl)cc(Cl)c3)c3ccccc34)nc2)cn1
InChIInChI=1S/C28H26Cl2N4O/c1-33-17-21(16-32-33)19-6-7-24(31-15-19)18-34-10-8-28(9-11-34)26-5-3-2-4-25(26)27(35-28)20-12-22(29)14-23(30)13-20/h2-7,12-17,27H,8-11,18H2,1H3
InChIKeyHJYIIXLZZZMLKU-UHFFFAOYSA-N
MW505.45 g/mol
LogP6.40
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 57402297) has the molecular formula C28H26Cl2N4O and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID57402297
Molecular FormulaC28H26Cl2N4O
Molecular Weight505.45 g/mol
Exact Mass504.15
IUPAC Name1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCn1cc(-c2ccc(CN3CCC4(CC3)OC(c3cc(Cl)cc(Cl)c3)c3ccccc34)nc2)cn1
InChIInChI=1S/C28H26Cl2N4O/c1-33-17-21(16-32-33)19-6-7-24(31-15-19)18-34-10-8-28(9-11-34)26-5-3-2-4-25(26)27(35-28)20-12-22(29)14-23(30)13-20/h2-7,12-17,27H,8-11,18H2,1H3
InChIKeyHJYIIXLZZZMLKU-UHFFFAOYSA-N
XLogP6.40
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 57402297) is 1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Cn1cc(-c2ccc(CN3CCC4(CC3)OC(c3cc(Cl)cc(Cl)c3)c3ccccc34)nc2)cn1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is HJYIIXLZZZMLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O/c1-33-17-21(16-32-33)19-6-7-24(31-15-19)18-34-10-8-28(9-11-34)26-5-3-2-4-25(26)27(35-28)20-12-22(29)14-23(30)13-20/h2-7,12-17,27H,8-11,18H2,1H3.
What are the key properties of 1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 505.45 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-1'-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 57402297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).