methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate

C24H31N3O4 — CID 56666033

IUPACmethyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cc(C)cc(C(C)C)c2)CC1
InChIInChI=1S/C24H31N3O4/c1-15(2)19-12-16(3)13-20(14-19)31-23-21(7-6-17(4)25-23)22(26-29)27-10-8-18(9-11-27)24(28)30-5/h6-7,12-15,18,29H,8-11H2,1-5H3/b26-22-
InChIKeyYZPUUQWVGQCYLC-ROMGYVFFSA-N
MW425.53 g/mol
LogP4.63
Rot. Bonds5

About methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate

methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate (PubChem CID 56666033) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate
PubChem CID56666033
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namemethyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cc(C)cc(C(C)C)c2)CC1
InChIInChI=1S/C24H31N3O4/c1-15(2)19-12-16(3)13-20(14-19)31-23-21(7-6-17(4)25-23)22(26-29)27-10-8-18(9-11-27)24(28)30-5/h6-7,12-15,18,29H,8-11H2,1-5H3/b26-22-
InChIKeyYZPUUQWVGQCYLC-ROMGYVFFSA-N
XLogP4.63
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate (CID 56666033) is methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate is COC(=O)C1CCN(/C(=N\O)c2ccc(C)nc2Oc2cc(C)cc(C(C)C)c2)CC1.
What is the InChIKey of methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate?
The InChIKey is YZPUUQWVGQCYLC-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-15(2)19-12-16(3)13-20(14-19)31-23-21(7-6-17(4)25-23)22(26-29)27-10-8-18(9-11-27)24(28)30-5/h6-7,12-15,18,29H,8-11H2,1-5H3/b26-22-.
What are the key properties of methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate?
methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-N-hydroxy-C-[6-methyl-2-(3-methyl-5-propan-2-ylphenoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 56666033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).