(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol

C24H26ClNO4 — CID 69437029

IUPAC(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol
SMILESCc1cc2c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)cccc2o1
InChIInChI=1S/C24H26ClNO4/c1-16-11-20-22(3-2-4-23(20)29-16)28-15-19(27)14-26-9-7-24(8-10-26)13-17-12-18(25)5-6-21(17)30-24/h2-6,11-12,19,27H,7-10,13-15H2,1H3/t19-/m0/s1
InChIKeyVTAMDRCWAHGLNN-IBGZPJMESA-N
MW427.93 g/mol
LogP4.60
Rot. Bonds5

About (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol

(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol (PubChem CID 69437029) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol
PubChem CID69437029
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol
SMILESCc1cc2c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)cccc2o1
InChIInChI=1S/C24H26ClNO4/c1-16-11-20-22(3-2-4-23(20)29-16)28-15-19(27)14-26-9-7-24(8-10-26)13-17-12-18(25)5-6-21(17)30-24/h2-6,11-12,19,27H,7-10,13-15H2,1H3/t19-/m0/s1
InChIKeyVTAMDRCWAHGLNN-IBGZPJMESA-N
XLogP4.60
TPSA55.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol (CID 69437029) is (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol is Cc1cc2c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)cccc2o1.
What is the InChIKey of (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
The InChIKey is VTAMDRCWAHGLNN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26ClNO4/c1-16-11-20-22(3-2-4-23(20)29-16)28-15-19(27)14-26-9-7-24(8-10-26)13-17-12-18(25)5-6-21(17)30-24/h2-6,11-12,19,27H,7-10,13-15H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol?
(2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol has a molecular weight of 427.93 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-3-[(2-methyl-1-benzofuran-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 69437029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).