methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate

C31H42N4O5S — CID 167136416

IUPACmethyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate
SMILESCOC(=O)c1ccc(N2CCC(CN3CCC(c4cccc(S(=O)(=O)N5CCC(N)CC5)c4)CC3)CC2)cc1C=O
InChIInChI=1S/C31H42N4O5S/c1-40-31(37)30-6-5-28(19-26(30)22-36)34-15-7-23(8-16-34)21-33-13-9-24(10-14-33)25-3-2-4-29(20-25)41(38,39)35-17-11-27(32)12-18-35/h2-6,19-20,22-24,27H,7-18,21,32H2,1H3
InChIKeyMIPWKMCXRVVPFO-UHFFFAOYSA-N
MW582.77 g/mol
LogP3.49
Rot. Bonds8

About methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate

methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate (PubChem CID 167136416) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate
PubChem CID167136416
Molecular FormulaC31H42N4O5S
Molecular Weight582.77 g/mol
Exact Mass582.29
IUPAC Namemethyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate
SMILESCOC(=O)c1ccc(N2CCC(CN3CCC(c4cccc(S(=O)(=O)N5CCC(N)CC5)c4)CC3)CC2)cc1C=O
InChIInChI=1S/C31H42N4O5S/c1-40-31(37)30-6-5-28(19-26(30)22-36)34-15-7-23(8-16-34)21-33-13-9-24(10-14-33)25-3-2-4-29(20-25)41(38,39)35-17-11-27(32)12-18-35/h2-6,19-20,22-24,27H,7-18,21,32H2,1H3
InChIKeyMIPWKMCXRVVPFO-UHFFFAOYSA-N
XLogP3.49
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate?
The IUPAC name of methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate (CID 167136416) is methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate.
What is the SMILES notation for methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate?
The canonical SMILES for methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate is COC(=O)c1ccc(N2CCC(CN3CCC(c4cccc(S(=O)(=O)N5CCC(N)CC5)c4)CC3)CC2)cc1C=O.
What is the InChIKey of methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate?
The InChIKey is MIPWKMCXRVVPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-40-31(37)30-6-5-28(19-26(30)22-36)34-15-7-23(8-16-34)21-33-13-9-24(10-14-33)25-3-2-4-29(20-25)41(38,39)35-17-11-27(32)12-18-35/h2-6,19-20,22-24,27H,7-18,21,32H2,1H3.
What are the key properties of methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate?
methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate has a molecular weight of 582.77 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-formylbenzoate is sourced from PubChem (CID 167136416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).