N-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide

C24H24N4O3 — CID 166630852

IUPACN-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide
SMILESC#CC(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCCOC1
InChIInChI=1S/C24H24N4O3/c1-3-22(29)28(20-10-11-21-19(14-20)16-26-27(21)2)24(12-7-13-31-17-24)23(30)25-15-18-8-5-4-6-9-18/h1,4-6,8-11,14,16H,7,12-13,15,17H2,2H3,(H,25,30)
InChIKeyNENFRPFCFGMBCB-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.41
Rot. Bonds5

About N-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide

N-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide (PubChem CID 166630852) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide
PubChem CID166630852
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide
SMILESC#CC(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCCOC1
InChIInChI=1S/C24H24N4O3/c1-3-22(29)28(20-10-11-21-19(14-20)16-26-27(21)2)24(12-7-13-31-17-24)23(30)25-15-18-8-5-4-6-9-18/h1,4-6,8-11,14,16H,7,12-13,15,17H2,2H3,(H,25,30)
InChIKeyNENFRPFCFGMBCB-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-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide?
The IUPAC name of N-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide (CID 166630852) is N-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide.
What is the SMILES notation for N-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide?
The canonical SMILES for N-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide is C#CC(=O)N(c1ccc2c(cnn2C)c1)C1(C(=O)NCc2ccccc2)CCCOC1.
What is the InChIKey of N-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide?
The InChIKey is NENFRPFCFGMBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-22(29)28(20-10-11-21-19(14-20)16-26-27(21)2)24(12-7-13-31-17-24)23(30)25-15-18-8-5-4-6-9-18/h1,4-6,8-11,14,16H,7,12-13,15,17H2,2H3,(H,25,30).
What are the key properties of N-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide?
N-benzyl-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-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-3-[(1-methylindazol-5-yl)-prop-2-ynoylamino]oxane-3-carboxamide is sourced from PubChem (CID 166630852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).