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

C28H29Cl2N3O — CID 57402296

IUPAC1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1cc(Cl)cc(C2OC3(CCN(Cc4ccc(N5CCCC5)cn4)CC3)c3ccccc32)c1
InChIInChI=1S/C28H29Cl2N3O/c29-21-15-20(16-22(30)17-21)27-25-5-1-2-6-26(25)28(34-27)9-13-32(14-10-28)19-23-7-8-24(18-31-23)33-11-3-4-12-33/h1-2,5-8,15-18,27H,3-4,9-14,19H2
InChIKeyYKWZJIOFOCPFMX-UHFFFAOYSA-N
MW494.47 g/mol
LogP6.60
Rot. Bonds4

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

1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 57402296) has the molecular formula C28H29Cl2N3O and a molecular weight of 494.47 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID57402296
Molecular FormulaC28H29Cl2N3O
Molecular Weight494.47 g/mol
Exact Mass493.17
IUPAC Name1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1cc(Cl)cc(C2OC3(CCN(Cc4ccc(N5CCCC5)cn4)CC3)c3ccccc32)c1
InChIInChI=1S/C28H29Cl2N3O/c29-21-15-20(16-22(30)17-21)27-25-5-1-2-6-26(25)28(34-27)9-13-32(14-10-28)19-23-7-8-24(18-31-23)33-11-3-4-12-33/h1-2,5-8,15-18,27H,3-4,9-14,19H2
InChIKeyYKWZJIOFOCPFMX-UHFFFAOYSA-N
XLogP6.60
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 57402296) is 1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Clc1cc(Cl)cc(C2OC3(CCN(Cc4ccc(N5CCCC5)cn4)CC3)c3ccccc32)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is YKWZJIOFOCPFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O/c29-21-15-20(16-22(30)17-21)27-25-5-1-2-6-26(25)28(34-27)9-13-32(14-10-28)19-23-7-8-24(18-31-23)33-11-3-4-12-33/h1-2,5-8,15-18,27H,3-4,9-14,19H2.
What are the key properties of 1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 494.47 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-1'-[(5-pyrrolidin-1-yl-2-pyridinyl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 57402296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).