methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate

C27H28N4O2 — CID 67422353

IUPACmethyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)ccc1CN1[C@@H](c2ncccc2C)CCC[C@H]1c1ncccc1C
InChIInChI=1S/C27H28N4O2/c1-18-7-5-13-29-25(18)23-9-4-10-24(26-19(2)8-6-14-30-26)31(23)17-21-12-11-20(16-28)15-22(21)27(32)33-3/h5-8,11-15,23-24H,4,9-10,17H2,1-3H3/t23-,24+
InChIKeyHLGWISPELIWDOW-PSWAGMNNSA-N
MW440.55 g/mol
LogP5.22
Rot. Bonds5

About methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate

methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate (PubChem CID 67422353) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate
PubChem CID67422353
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Namemethyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)ccc1CN1[C@@H](c2ncccc2C)CCC[C@H]1c1ncccc1C
InChIInChI=1S/C27H28N4O2/c1-18-7-5-13-29-25(18)23-9-4-10-24(26-19(2)8-6-14-30-26)31(23)17-21-12-11-20(16-28)15-22(21)27(32)33-3/h5-8,11-15,23-24H,4,9-10,17H2,1-3H3/t23-,24+
InChIKeyHLGWISPELIWDOW-PSWAGMNNSA-N
XLogP5.22
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate?
The IUPAC name of methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate (CID 67422353) is methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate.
What is the SMILES notation for methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate?
The canonical SMILES for methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate is COC(=O)c1cc(C#N)ccc1CN1[C@@H](c2ncccc2C)CCC[C@H]1c1ncccc1C.
What is the InChIKey of methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate?
The InChIKey is HLGWISPELIWDOW-PSWAGMNNSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-18-7-5-13-29-25(18)23-9-4-10-24(26-19(2)8-6-14-30-26)31(23)17-21-12-11-20(16-28)15-22(21)27(32)33-3/h5-8,11-15,23-24H,4,9-10,17H2,1-3H3/t23-,24+.
What are the key properties of methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate?
methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate has a molecular weight of 440.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-cyanobenzoate is sourced from PubChem (CID 67422353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).