methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate

C36H49N5O4S — CID 167136393

IUPACmethyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(CN3CCC(c4cccc(SN5CCC(NC(=O)OC(C)(C)C)CC5)c4)CC3)CC2)cc1C#N
InChIInChI=1S/C36H49N5O4S/c1-36(2,3)45-35(43)38-30-14-20-41(21-15-30)46-32-7-5-6-28(23-32)27-12-16-39(17-13-27)25-26-10-18-40(19-11-26)31-8-9-33(34(42)44-4)29(22-31)24-37/h5-9,22-23,26-27,30H,10-21,25H2,1-4H3,(H,38,43)
InChIKeyBXUUMLBCYSQYCO-UHFFFAOYSA-N
MW647.89 g/mol
LogP6.44
Rot. Bonds8

About methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate

methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate (PubChem CID 167136393) has the molecular formula C36H49N5O4S and a molecular weight of 647.89 g/mol. Its IUPAC name is methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate
PubChem CID167136393
Molecular FormulaC36H49N5O4S
Molecular Weight647.89 g/mol
Exact Mass647.35
IUPAC Namemethyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(CN3CCC(c4cccc(SN5CCC(NC(=O)OC(C)(C)C)CC5)c4)CC3)CC2)cc1C#N
InChIInChI=1S/C36H49N5O4S/c1-36(2,3)45-35(43)38-30-14-20-41(21-15-30)46-32-7-5-6-28(23-32)27-12-16-39(17-13-27)25-26-10-18-40(19-11-26)31-8-9-33(34(42)44-4)29(22-31)24-37/h5-9,22-23,26-27,30H,10-21,25H2,1-4H3,(H,38,43)
InChIKeyBXUUMLBCYSQYCO-UHFFFAOYSA-N
XLogP6.44
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.89
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate (CID 167136393) is methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(CN3CCC(c4cccc(SN5CCC(NC(=O)OC(C)(C)C)CC5)c4)CC3)CC2)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
The InChIKey is BXUUMLBCYSQYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O4S/c1-36(2,3)45-35(43)38-30-14-20-41(21-15-30)46-32-7-5-6-28(23-32)27-12-16-39(17-13-27)25-26-10-18-40(19-11-26)31-8-9-33(34(42)44-4)29(22-31)24-37/h5-9,22-23,26-27,30H,10-21,25H2,1-4H3,(H,38,43).
What are the key properties of methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate has a molecular weight of 647.89 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-[4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfanylphenyl]piperidin-1-yl]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 167136393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).