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

C47H52N8O7 — CID 146279905

IUPAC4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide
SMILESCOc1cccnc1N(C(=O)c1ccc(C2=NOC(C)(CCc3cnc(N(C(=O)c4ccc(C5=NOC(C)(C)C5=O)cc4)C4CCCNC4)c(C)c3)C2=O)cc1)C1CCCNC1
InChIInChI=1S/C47H52N8O7/c1-29-25-30(26-51-42(29)54(35-9-6-22-48-27-35)44(58)33-16-12-31(13-17-33)38-40(56)46(2,3)61-52-38)20-21-47(4)41(57)39(53-62-47)32-14-18-34(19-15-32)45(59)55(36-10-7-23-49-28-36)43-37(60-5)11-8-24-50-43/h8,11-19,24-26,35-36,48-49H,6-7,9-10,20-23,27-28H2,1-5H3
InChIKeyNXSHDFBHYCVRPA-UHFFFAOYSA-N
MW840.98 g/mol
LogP5.37
Rot. Bonds12

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

4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide (PubChem CID 146279905) has the molecular formula C47H52N8O7 and a molecular weight of 840.98 g/mol. Its IUPAC name is 4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound Name4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide
PubChem CID146279905
Molecular FormulaC47H52N8O7
Molecular Weight840.98 g/mol
Exact Mass840.40
IUPAC Name4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide
SMILESCOc1cccnc1N(C(=O)c1ccc(C2=NOC(C)(CCc3cnc(N(C(=O)c4ccc(C5=NOC(C)(C)C5=O)cc4)C4CCCNC4)c(C)c3)C2=O)cc1)C1CCCNC1
InChIInChI=1S/C47H52N8O7/c1-29-25-30(26-51-42(29)54(35-9-6-22-48-27-35)44(58)33-16-12-31(13-17-33)38-40(56)46(2,3)61-52-38)20-21-47(4)41(57)39(53-62-47)32-14-18-34(19-15-32)45(59)55(36-10-7-23-49-28-36)43-37(60-5)11-8-24-50-43/h8,11-19,24-26,35-36,48-49H,6-7,9-10,20-23,27-28H2,1-5H3
InChIKeyNXSHDFBHYCVRPA-UHFFFAOYSA-N
XLogP5.37
TPSA177.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.98
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide?
The IUPAC name of 4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide (CID 146279905) is 4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide.
What is the SMILES notation for 4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide?
The canonical SMILES for 4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide is COc1cccnc1N(C(=O)c1ccc(C2=NOC(C)(CCc3cnc(N(C(=O)c4ccc(C5=NOC(C)(C)C5=O)cc4)C4CCCNC4)c(C)c3)C2=O)cc1)C1CCCNC1.
What is the InChIKey of 4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide?
The InChIKey is NXSHDFBHYCVRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N8O7/c1-29-25-30(26-51-42(29)54(35-9-6-22-48-27-35)44(58)33-16-12-31(13-17-33)38-40(56)46(2,3)61-52-38)20-21-47(4)41(57)39(53-62-47)32-14-18-34(19-15-32)45(59)55(36-10-7-23-49-28-36)43-37(60-5)11-8-24-50-43/h8,11-19,24-26,35-36,48-49H,6-7,9-10,20-23,27-28H2,1-5H3.
What are the key properties of 4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide?
4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide has a molecular weight of 840.98 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[6-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-piperidin-3-ylamino]-5-methyl-3-pyridinyl]ethyl]-5-methyl-4-oxo-1,2-oxazol-3-yl]-N-(3-methoxy-2-pyridinyl)-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 146279905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).