N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide

C32H41N5O6 — CID 59290368

IUPACN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide
SMILESCc1nc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)no1
InChIInChI=1S/C32H41N5O6/c1-22-34-32(36-43-22)25-7-5-6-23(20-25)13-18-41-19-14-29(40)37(26-8-3-2-4-9-26)17-16-33-15-12-24-10-11-27(38)30-31(24)42-21-28(39)35-30/h5-7,10-11,20,26,33,38H,2-4,8-9,12-19,21H2,1H3,(H,35,39)
InChIKeyDHOWPHOMOXMYPV-UHFFFAOYSA-N
MW591.71 g/mol
LogP4.02
Rot. Bonds14

About N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide

N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide (PubChem CID 59290368) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide
PubChem CID59290368
Molecular FormulaC32H41N5O6
Molecular Weight591.71 g/mol
Exact Mass591.31
IUPAC NameN-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide
SMILESCc1nc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)no1
InChIInChI=1S/C32H41N5O6/c1-22-34-32(36-43-22)25-7-5-6-23(20-25)13-18-41-19-14-29(40)37(26-8-3-2-4-9-26)17-16-33-15-12-24-10-11-27(38)30-31(24)42-21-28(39)35-30/h5-7,10-11,20,26,33,38H,2-4,8-9,12-19,21H2,1H3,(H,35,39)
InChIKeyDHOWPHOMOXMYPV-UHFFFAOYSA-N
XLogP4.02
TPSA139.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide?
The IUPAC name of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide (CID 59290368) is N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide.
What is the SMILES notation for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide?
The canonical SMILES for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide is Cc1nc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2)no1.
What is the InChIKey of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide?
The InChIKey is DHOWPHOMOXMYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O6/c1-22-34-32(36-43-22)25-7-5-6-23(20-25)13-18-41-19-14-29(40)37(26-8-3-2-4-9-26)17-16-33-15-12-24-10-11-27(38)30-31(24)42-21-28(39)35-30/h5-7,10-11,20,26,33,38H,2-4,8-9,12-19,21H2,1H3,(H,35,39).
What are the key properties of N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide?
N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide has a molecular weight of 591.71 g/mol, XLogP of 4.02, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]ethoxy]propanamide is sourced from PubChem (CID 59290368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).