ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate

C24H26N4O4 — CID 129104766

IUPACethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2ncc3c2CCCC3NC(=O)c2noc3c2CCCC3)c1
InChIInChI=1S/C24H26N4O4/c1-2-31-24(30)15-7-5-8-16(13-15)28-20-11-6-10-19(18(20)14-25-28)26-23(29)22-17-9-3-4-12-21(17)32-27-22/h5,7-8,13-14,19H,2-4,6,9-12H2,1H3,(H,26,29)
InChIKeyNPJOEMOBFOQIMX-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.72
Rot. Bonds5

About ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate

ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate (PubChem CID 129104766) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate
PubChem CID129104766
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Nameethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2ncc3c2CCCC3NC(=O)c2noc3c2CCCC3)c1
InChIInChI=1S/C24H26N4O4/c1-2-31-24(30)15-7-5-8-16(13-15)28-20-11-6-10-19(18(20)14-25-28)26-23(29)22-17-9-3-4-12-21(17)32-27-22/h5,7-8,13-14,19H,2-4,6,9-12H2,1H3,(H,26,29)
InChIKeyNPJOEMOBFOQIMX-UHFFFAOYSA-N
XLogP3.72
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate (CID 129104766) is ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2ncc3c2CCCC3NC(=O)c2noc3c2CCCC3)c1.
What is the InChIKey of ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The InChIKey is NPJOEMOBFOQIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-2-31-24(30)15-7-5-8-16(13-15)28-20-11-6-10-19(18(20)14-25-28)26-23(29)22-17-9-3-4-12-21(17)32-27-22/h5,7-8,13-14,19H,2-4,6,9-12H2,1H3,(H,26,29).
What are the key properties of ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate has a molecular weight of 434.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)-4,5,6,7-tetrahydroindazol-1-yl]benzoate is sourced from PubChem (CID 129104766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).