4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide

C52H55N9O6 — CID 146279911

IUPAC4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide
SMILESCO/N=C1/C(c2ccc(C(=O)N(c3ncc(CC4(C)ON=C(c5ccc(C(=O)N(c6ncccc6-c6ccccc6)C6CCCNC6)cc5)C4=O)cc3C)C3CCCNC3)cc2)=NOC1(C)C
InChIInChI=1S/C52H55N9O6/c1-33-28-34(30-56-47(33)60(40-14-9-25-53-31-40)49(63)38-21-17-36(18-22-38)43-45(59-65-5)51(2,3)66-57-43)29-52(4)46(62)44(58-67-52)37-19-23-39(24-20-37)50(64)61(41-15-10-26-54-32-41)48-42(16-11-27-55-48)35-12-7-6-8-13-35/h6-8,11-13,16-24,27-28,30,40-41,53-54H,9-10,14-15,25-26,29,31-32H2,1-5H3/b59-45-
InChIKeyTUBWAJQUDJLZCS-KDGXRWMKSA-N
MW902.07 g/mol
LogP7.07
Rot. Bonds12

About 4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide

4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide (PubChem CID 146279911) has the molecular formula C52H55N9O6 and a molecular weight of 902.07 g/mol. Its IUPAC name is 4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound Name4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide
PubChem CID146279911
Molecular FormulaC52H55N9O6
Molecular Weight902.07 g/mol
Exact Mass901.43
IUPAC Name4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide
SMILESCO/N=C1/C(c2ccc(C(=O)N(c3ncc(CC4(C)ON=C(c5ccc(C(=O)N(c6ncccc6-c6ccccc6)C6CCCNC6)cc5)C4=O)cc3C)C3CCCNC3)cc2)=NOC1(C)C
InChIInChI=1S/C52H55N9O6/c1-33-28-34(30-56-47(33)60(40-14-9-25-53-31-40)49(63)38-21-17-36(18-22-38)43-45(59-65-5)51(2,3)66-57-43)29-52(4)46(62)44(58-67-52)37-19-23-39(24-20-37)50(64)61(41-15-10-26-54-32-41)48-42(16-11-27-55-48)35-12-7-6-8-13-35/h6-8,11-13,16-24,27-28,30,40-41,53-54H,9-10,14-15,25-26,29,31-32H2,1-5H3/b59-45-
InChIKeyTUBWAJQUDJLZCS-KDGXRWMKSA-N
XLogP7.07
TPSA172.30 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.07
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide?
The IUPAC name of 4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide (CID 146279911) is 4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide.
What is the SMILES notation for 4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide?
The canonical SMILES for 4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide is CO/N=C1/C(c2ccc(C(=O)N(c3ncc(CC4(C)ON=C(c5ccc(C(=O)N(c6ncccc6-c6ccccc6)C6CCCNC6)cc5)C4=O)cc3C)C3CCCNC3)cc2)=NOC1(C)C.
What is the InChIKey of 4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide?
The InChIKey is TUBWAJQUDJLZCS-KDGXRWMKSA-N. The full InChI is InChI=1S/C52H55N9O6/c1-33-28-34(30-56-47(33)60(40-14-9-25-53-31-40)49(63)38-21-17-36(18-22-38)43-45(59-65-5)51(2,3)66-57-43)29-52(4)46(62)44(58-67-52)37-19-23-39(24-20-37)50(64)61(41-15-10-26-54-32-41)48-42(16-11-27-55-48)35-12-7-6-8-13-35/h6-8,11-13,16-24,27-28,30,40-41,53-54H,9-10,14-15,25-26,29,31-32H2,1-5H3/b59-45-.
What are the key properties of 4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide?
4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide has a molecular weight of 902.07 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-methoxyimino-5,5-dimethyl-1,2-oxazol-3-yl]-N-[3-methyl-5-[[5-methyl-4-oxo-3-[4-[(3-phenyl-2-pyridinyl)-piperidin-3-ylcarbamoyl]phenyl]-1,2-oxazol-5-yl]methyl]-2-pyridinyl]-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 146279911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).