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

C32H43N5O5 — CID 59290468

IUPACN-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide
SMILESCC(C)C(C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(-c2cnn(C)c2)c1
InChIInChI=1S/C32H43N5O5/c1-22(2)23(3)37(15-14-33-13-10-25-8-9-28(38)31-32(25)42-21-29(39)35-31)30(40)12-17-41-16-11-24-6-5-7-26(18-24)27-19-34-36(4)20-27/h5-9,18-20,22-23,33,38H,10-17,21H2,1-4H3,(H,35,39)
InChIKeyAJSBSWPNWZHURG-UHFFFAOYSA-N
MW577.73 g/mol
LogP3.78
Rot. Bonds15

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

N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide (PubChem CID 59290468) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide
PubChem CID59290468
Molecular FormulaC32H43N5O5
Molecular Weight577.73 g/mol
Exact Mass577.33
IUPAC NameN-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide
SMILESCC(C)C(C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(-c2cnn(C)c2)c1
InChIInChI=1S/C32H43N5O5/c1-22(2)23(3)37(15-14-33-13-10-25-8-9-28(38)31-32(25)42-21-29(39)35-31)30(40)12-17-41-16-11-24-6-5-7-26(18-24)27-19-34-36(4)20-27/h5-9,18-20,22-23,33,38H,10-17,21H2,1-4H3,(H,35,39)
InChIKeyAJSBSWPNWZHURG-UHFFFAOYSA-N
XLogP3.78
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide?
The IUPAC name of N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide (CID 59290468) is N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide.
What is the SMILES notation for N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide?
The canonical SMILES for N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide is CC(C)C(C)N(CCNCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(-c2cnn(C)c2)c1.
What is the InChIKey of N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide?
The InChIKey is AJSBSWPNWZHURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-22(2)23(3)37(15-14-33-13-10-25-8-9-28(38)31-32(25)42-21-29(39)35-31)30(40)12-17-41-16-11-24-6-5-7-26(18-24)27-19-34-36(4)20-27/h5-9,18-20,22-23,33,38H,10-17,21H2,1-4H3,(H,35,39).
What are the key properties of N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide?
N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide has a molecular weight of 577.73 g/mol, XLogP of 3.78, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3-methylbutan-2-yl)-3-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethoxy]propanamide is sourced from PubChem (CID 59290468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).