5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one

C27H31N3O2 — CID 86661226

IUPAC5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
SMILESCc1ccccc1[C@H](C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C27H31N3O2/c1-19-5-3-4-6-24(19)25(17-26(29-32)23-11-12-27(31)30(2)18-23)22-9-7-20(8-10-22)21-13-15-28-16-14-21/h3-12,18,21,25,28,32H,13-17H2,1-2H3/b29-26-/t25-/m1/s1
InChIKeyBMFFKMMDKYNPQY-UGXIIXHYSA-N
MW429.56 g/mol
LogP4.56
Rot. Bonds6

About 5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one

5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one (PubChem CID 86661226) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
PubChem CID86661226
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
SMILESCc1ccccc1[C@H](C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C27H31N3O2/c1-19-5-3-4-6-24(19)25(17-26(29-32)23-11-12-27(31)30(2)18-23)22-9-7-20(8-10-22)21-13-15-28-16-14-21/h3-12,18,21,25,28,32H,13-17H2,1-2H3/b29-26-/t25-/m1/s1
InChIKeyBMFFKMMDKYNPQY-UGXIIXHYSA-N
XLogP4.56
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one (CID 86661226) is 5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one is Cc1ccccc1[C@H](C/C(=N/O)c1ccc(=O)n(C)c1)c1ccc(C2CCNCC2)cc1.
What is the InChIKey of 5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is BMFFKMMDKYNPQY-UGXIIXHYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-19-5-3-4-6-24(19)25(17-26(29-32)23-11-12-27(31)30(2)18-23)22-9-7-20(8-10-22)21-13-15-28-16-14-21/h3-12,18,21,25,28,32H,13-17H2,1-2H3/b29-26-/t25-/m1/s1.
What are the key properties of 5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one?
5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 429.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-N-hydroxy-C-[(2R)-2-(2-methylphenyl)-2-(4-piperidin-4-ylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 86661226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).