N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide

C24H24N4O3 — CID 166634409

IUPACN-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C24H24N4O3/c1-3-22(29)28(20-9-10-21-19(15-20)17-26-27(21)2)24(11-13-31-14-12-24)23(30)25-16-18-7-5-4-6-8-18/h1,4-10,15,17H,11-14,16H2,2H3,(H,25,30)
InChIKeyWEZDLYXXDGHISB-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.41
Rot. Bonds5

About N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide

N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide (PubChem CID 166634409) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide
PubChem CID166634409
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide
SMILESC#CC(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1
InChIInChI=1S/C24H24N4O3/c1-3-22(29)28(20-9-10-21-19(15-20)17-26-27(21)2)24(11-13-31-14-12-24)23(30)25-16-18-7-5-4-6-8-18/h1,4-10,15,17H,11-14,16H2,2H3,(H,25,30)
InChIKeyWEZDLYXXDGHISB-UHFFFAOYSA-N
XLogP2.41
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.41
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-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide?
The IUPAC name of N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide (CID 166634409) is N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide.
What is the SMILES notation for N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide?
The canonical SMILES for N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide is C#CC(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCOCC1.
What is the InChIKey of N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide?
The InChIKey is WEZDLYXXDGHISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-22(29)28(20-9-10-21-19(15-20)17-26-27(21)2)24(11-13-31-14-12-24)23(30)25-16-18-7-5-4-6-8-18/h1,4-10,15,17H,11-14,16H2,2H3,(H,25,30).
What are the key properties of N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide?
N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide is sourced from PubChem (CID 166634409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).