N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide

C50H58N8O8 — CID 146279894

IUPACN-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide
SMILESCOCCOC1C(c2ccc(C(=O)N(c3nc(CC4(C)ON=C(c5ccc(C(=O)N(c6nccc7c6COC7)C6CCCNC6)cc5)C4=O)ccc3C)C3CCCNC3)cc2)=NOC1(C)C
InChIInChI=1S/C50H58N8O8/c1-31-10-19-37(54-45(31)57(38-8-6-21-51-27-38)47(60)34-17-13-33(14-18-34)42-44(64-25-24-62-5)49(2,3)65-56-42)26-50(4)43(59)41(55-66-50)32-11-15-35(16-12-32)48(61)58(39-9-7-22-52-28-39)46-40-30-63-29-36(40)20-23-53-46/h10-20,23,38-39,44,51-52H,6-9,21-22,24-30H2,1-5H3
InChIKeySLBOPHWBNJFLDH-UHFFFAOYSA-N
MW899.06 g/mol
LogP5.46
Rot. Bonds14

About N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide

N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide (PubChem CID 146279894) has the molecular formula C50H58N8O8 and a molecular weight of 899.06 g/mol. Its IUPAC name is N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound NameN-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide
PubChem CID146279894
Molecular FormulaC50H58N8O8
Molecular Weight899.06 g/mol
Exact Mass898.44
IUPAC NameN-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide
SMILESCOCCOC1C(c2ccc(C(=O)N(c3nc(CC4(C)ON=C(c5ccc(C(=O)N(c6nccc7c6COC7)C6CCCNC6)cc5)C4=O)ccc3C)C3CCCNC3)cc2)=NOC1(C)C
InChIInChI=1S/C50H58N8O8/c1-31-10-19-37(54-45(31)57(38-8-6-21-51-27-38)47(60)34-17-13-33(14-18-34)42-44(64-25-24-62-5)49(2,3)65-56-42)26-50(4)43(59)41(55-66-50)32-11-15-35(16-12-32)48(61)58(39-9-7-22-52-28-39)46-40-30-63-29-36(40)20-23-53-46/h10-20,23,38-39,44,51-52H,6-9,21-22,24-30H2,1-5H3
InChIKeySLBOPHWBNJFLDH-UHFFFAOYSA-N
XLogP5.46
TPSA178.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.06
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide?
The IUPAC name of N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide (CID 146279894) is N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide.
What is the SMILES notation for N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide?
The canonical SMILES for N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide is COCCOC1C(c2ccc(C(=O)N(c3nc(CC4(C)ON=C(c5ccc(C(=O)N(c6nccc7c6COC7)C6CCCNC6)cc5)C4=O)ccc3C)C3CCCNC3)cc2)=NOC1(C)C.
What is the InChIKey of N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide?
The InChIKey is SLBOPHWBNJFLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N8O8/c1-31-10-19-37(54-45(31)57(38-8-6-21-51-27-38)47(60)34-17-13-33(14-18-34)42-44(64-25-24-62-5)49(2,3)65-56-42)26-50(4)43(59)41(55-66-50)32-11-15-35(16-12-32)48(61)58(39-9-7-22-52-28-39)46-40-30-63-29-36(40)20-23-53-46/h10-20,23,38-39,44,51-52H,6-9,21-22,24-30H2,1-5H3.
What are the key properties of N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide?
N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide has a molecular weight of 899.06 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[3-[4-[1,3-dihydrofuro[3,4-c]pyridin-4-yl(piperidin-3-yl)carbamoyl]phenyl]-5-methyl-4-oxo-1,2-oxazol-5-yl]methyl]-3-methyl-2-pyridinyl]-4-[4-(2-methoxyethoxy)-5,5-dimethyl-4H-1,2-oxazol-3-yl]-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 146279894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).