N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide

C25H26N4O3 — CID 166626086

IUPACN-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide
SMILESCC#CC(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCCOC1
InChIInChI=1S/C25H26N4O3/c1-3-8-23(30)29(21-11-12-22-20(15-21)17-27-28(22)2)25(13-7-14-32-18-25)24(31)26-16-19-9-5-4-6-10-19/h4-6,9-12,15,17H,7,13-14,16,18H2,1-2H3,(H,26,31)
InChIKeyJYGONCKQUANAJD-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.80
Rot. Bonds5

About N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide

N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide (PubChem CID 166626086) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide
PubChem CID166626086
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC NameN-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide
SMILESCC#CC(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCCOC1
InChIInChI=1S/C25H26N4O3/c1-3-8-23(30)29(21-11-12-22-20(15-21)17-27-28(22)2)25(13-7-14-32-18-25)24(31)26-16-19-9-5-4-6-10-19/h4-6,9-12,15,17H,7,13-14,16,18H2,1-2H3,(H,26,31)
InChIKeyJYGONCKQUANAJD-UHFFFAOYSA-N
XLogP2.80
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide?
The IUPAC name of N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide (CID 166626086) is N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide.
What is the SMILES notation for N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide?
The canonical SMILES for N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide is CC#CC(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCCOC1.
What is the InChIKey of N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide?
The InChIKey is JYGONCKQUANAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-8-23(30)29(21-11-12-22-20(15-21)17-27-28(22)2)25(13-7-14-32-18-25)24(31)26-16-19-9-5-4-6-10-19/h4-6,9-12,15,17H,7,13-14,16,18H2,1-2H3,(H,26,31).
What are the key properties of N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide?
N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[but-2-ynoyl-(1-methylindazol-5-yl)amino]oxane-3-carboxamide is sourced from PubChem (CID 166626086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).