[7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H30N2O6 — CID 87225531

IUPAC[7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCN(CC)c1ccc2c(COC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C22H30N2O6/c1-7-24(8-2)16-9-10-17-15(11-19(25)29-18(17)12-16)13-28-20(26)14(3)23-21(27)30-22(4,5)6/h9-12,14H,7-8,13H2,1-6H3,(H,23,27)/t14-/m0/s1
InChIKeyZPQKVBIFEOPHEC-AWEZNQCLSA-N
MW418.49 g/mol
LogP3.60
Rot. Bonds7

About [7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 87225531) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is [7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID87225531
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name[7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCN(CC)c1ccc2c(COC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C22H30N2O6/c1-7-24(8-2)16-9-10-17-15(11-19(25)29-18(17)12-16)13-28-20(26)14(3)23-21(27)30-22(4,5)6/h9-12,14H,7-8,13H2,1-6H3,(H,23,27)/t14-/m0/s1
InChIKeyZPQKVBIFEOPHEC-AWEZNQCLSA-N
XLogP3.60
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 87225531) is [7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCN(CC)c1ccc2c(COC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(=O)oc2c1.
What is the InChIKey of [7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZPQKVBIFEOPHEC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-7-24(8-2)16-9-10-17-15(11-19(25)29-18(17)12-16)13-28-20(26)14(3)23-21(27)30-22(4,5)6/h9-12,14H,7-8,13H2,1-6H3,(H,23,27)/t14-/m0/s1.
What are the key properties of [7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 418.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)-2-oxochromen-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 87225531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).