[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

C23H23N3O4 — CID 8848939

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1oc2c(ccc3ccccc32)c1C
InChIInChI=1S/C23H23N3O4/c1-12-17-11-10-16-8-6-7-9-18(16)21(17)30-20(12)23(28)29-15(4)22(27)24-19-13(2)25-26(5)14(19)3/h6-11,15H,1-5H3,(H,24,27)/t15-/m0/s1
InChIKeyNQCPASCCWPRJRZ-HNNXBMFYSA-N
MW405.45 g/mol
LogP4.43
Rot. Bonds4

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (PubChem CID 8848939) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
PubChem CID8848939
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1oc2c(ccc3ccccc32)c1C
InChIInChI=1S/C23H23N3O4/c1-12-17-11-10-16-8-6-7-9-18(16)21(17)30-20(12)23(28)29-15(4)22(27)24-19-13(2)25-26(5)14(19)3/h6-11,15H,1-5H3,(H,24,27)/t15-/m0/s1
InChIKeyNQCPASCCWPRJRZ-HNNXBMFYSA-N
XLogP4.43
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639379
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639358
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 9138130
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 8647578
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
CID 8649378
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
CID 55405158
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639296
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8882774
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylsulfonylbenzoate
CID 8886847
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1H-indole-2-carboxylate
CID 47009903
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-2-carboxylate
CID 8647263
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
CID 40730649

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (CID 8848939) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1oc2c(ccc3ccccc32)c1C.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The InChIKey is NQCPASCCWPRJRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-12-17-11-10-16-8-6-7-9-18(16)21(17)30-20(12)23(28)29-15(4)22(27)24-19-13(2)25-26(5)14(19)3/h6-11,15H,1-5H3,(H,24,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is sourced from PubChem (CID 8848939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).