methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate

C31H41N5O3S — CID 178004430

IUPACmethyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate
SMILESCOC(=O)c1ccc(N2CCC(CN3CCC(c4cccc(S(=O)N5CCC(N)CC5)c4)CC3)CC2)cc1C#N
InChIInChI=1S/C31H41N5O3S/c1-39-31(37)30-6-5-28(19-26(30)21-32)35-15-7-23(8-16-35)22-34-13-9-24(10-14-34)25-3-2-4-29(20-25)40(38)36-17-11-27(33)12-18-36/h2-6,19-20,23-24,27H,7-18,22,33H2,1H3
InChIKeyJUPYWWXIYSIYSV-UHFFFAOYSA-N
MW563.77 g/mol
LogP3.89
Rot. Bonds7

About methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate

methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate (PubChem CID 178004430) has the molecular formula C31H41N5O3S and a molecular weight of 563.77 g/mol. Its IUPAC name is methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate
PubChem CID178004430
Molecular FormulaC31H41N5O3S
Molecular Weight563.77 g/mol
Exact Mass563.29
IUPAC Namemethyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate
SMILESCOC(=O)c1ccc(N2CCC(CN3CCC(c4cccc(S(=O)N5CCC(N)CC5)c4)CC3)CC2)cc1C#N
InChIInChI=1S/C31H41N5O3S/c1-39-31(37)30-6-5-28(19-26(30)21-32)35-15-7-23(8-16-35)22-34-13-9-24(10-14-34)25-3-2-4-29(20-25)40(38)36-17-11-27(33)12-18-36/h2-6,19-20,23-24,27H,7-18,22,33H2,1H3
InChIKeyJUPYWWXIYSIYSV-UHFFFAOYSA-N
XLogP3.89
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.77
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate?
The IUPAC name of methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate (CID 178004430) is methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate.
What is the SMILES notation for methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate?
The canonical SMILES for methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate is COC(=O)c1ccc(N2CCC(CN3CCC(c4cccc(S(=O)N5CCC(N)CC5)c4)CC3)CC2)cc1C#N.
What is the InChIKey of methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate?
The InChIKey is JUPYWWXIYSIYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3S/c1-39-31(37)30-6-5-28(19-26(30)21-32)35-15-7-23(8-16-35)22-34-13-9-24(10-14-34)25-3-2-4-29(20-25)40(38)36-17-11-27(33)12-18-36/h2-6,19-20,23-24,27H,7-18,22,33H2,1H3.
What are the key properties of methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate?
methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate has a molecular weight of 563.77 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfinylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-cyanobenzoate is sourced from PubChem (CID 178004430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).