4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide

C47H53N9O7 — CID 146279907

IUPAC4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide
SMILESCOCc1cc(CC2(C)ON=C(c3ccc(C(=O)N(c4ncccc4C)C4CCCNC4)cc3)/C2=N/O)cnc1N(C(=O)c1ccc(C2=NOC(C)(C)C2=O)cc1)C1CCCNC1
InChIInChI=1S/C47H53N9O7/c1-29-9-6-22-50-42(29)55(36-10-7-20-48-26-36)44(58)33-16-12-31(13-17-33)38-40(52-60)47(4,63-53-38)24-30-23-35(28-61-5)43(51-25-30)56(37-11-8-21-49-27-37)45(59)34-18-14-32(15-19-34)39-41(57)46(2,3)62-54-39/h6,9,12-19,22-23,25,36-37,48-49,60H,7-8,10-11,20-21,24,26-28H2,1-5H3/b52-40-
InChIKeyKGABWFPMFYMRHH-CSUCSSQVSA-N
MW856.00 g/mol
LogP5.38
Rot. Bonds12

About 4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide

4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide (PubChem CID 146279907) has the molecular formula C47H53N9O7 and a molecular weight of 856.00 g/mol. Its IUPAC name is 4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound Name4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide
PubChem CID146279907
Molecular FormulaC47H53N9O7
Molecular Weight856.00 g/mol
Exact Mass855.41
IUPAC Name4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide
SMILESCOCc1cc(CC2(C)ON=C(c3ccc(C(=O)N(c4ncccc4C)C4CCCNC4)cc3)/C2=N/O)cnc1N(C(=O)c1ccc(C2=NOC(C)(C)C2=O)cc1)C1CCCNC1
InChIInChI=1S/C47H53N9O7/c1-29-9-6-22-50-42(29)55(36-10-7-20-48-26-36)44(58)33-16-12-31(13-17-33)38-40(52-60)47(4,63-53-38)24-30-23-35(28-61-5)43(51-25-30)56(37-11-8-21-49-27-37)45(59)34-18-14-32(15-19-34)39-41(57)46(2,3)62-54-39/h6,9,12-19,22-23,25,36-37,48-49,60H,7-8,10-11,20-21,24,26-28H2,1-5H3/b52-40-
InChIKeyKGABWFPMFYMRHH-CSUCSSQVSA-N
XLogP5.38
TPSA192.53 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.00
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

Analyze 4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide?
The IUPAC name of 4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide (CID 146279907) is 4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide.
What is the SMILES notation for 4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide?
The canonical SMILES for 4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide is COCc1cc(CC2(C)ON=C(c3ccc(C(=O)N(c4ncccc4C)C4CCCNC4)cc3)/C2=N/O)cnc1N(C(=O)c1ccc(C2=NOC(C)(C)C2=O)cc1)C1CCCNC1.
What is the InChIKey of 4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide?
The InChIKey is KGABWFPMFYMRHH-CSUCSSQVSA-N. The full InChI is InChI=1S/C47H53N9O7/c1-29-9-6-22-50-42(29)55(36-10-7-20-48-26-36)44(58)33-16-12-31(13-17-33)38-40(52-60)47(4,63-53-38)24-30-23-35(28-61-5)43(51-25-30)56(37-11-8-21-49-27-37)45(59)34-18-14-32(15-19-34)39-41(57)46(2,3)62-54-39/h6,9,12-19,22-23,25,36-37,48-49,60H,7-8,10-11,20-21,24,26-28H2,1-5H3/b52-40-.
What are the key properties of 4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide?
4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide has a molecular weight of 856.00 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-5-[[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-(methoxymethyl)-3-pyridinyl]methyl]-4-hydroxyimino-5-methyl-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 146279907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).