3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate

C21H22N2O7 — CID 3159220

IUPAC3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)C12C(C(=O)OCCOC)=C(N)Oc1ccccc12
InChIInChI=1S/C21H22N2O7/c1-4-9-28-18(24)15-12(2)23-20(26)21(15)13-7-5-6-8-14(13)30-17(22)16(21)19(25)29-11-10-27-3/h4-8H,1,9-11,22H2,2-3H3,(H,23,26)
InChIKeyGITBDCRTTBXVNG-UHFFFAOYSA-N
MW414.41 g/mol
LogP0.81
Rot. Bonds7

About 3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate

3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate (PubChem CID 3159220) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
PubChem CID3159220
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)C12C(C(=O)OCCOC)=C(N)Oc1ccccc12
InChIInChI=1S/C21H22N2O7/c1-4-9-28-18(24)15-12(2)23-20(26)21(15)13-7-5-6-8-14(13)30-17(22)16(21)19(25)29-11-10-27-3/h4-8H,1,9-11,22H2,2-3H3,(H,23,26)
InChIKeyGITBDCRTTBXVNG-UHFFFAOYSA-N
XLogP0.81
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
The IUPAC name of 3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate (CID 3159220) is 3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
The canonical SMILES for 3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate is C=CCOC(=O)C1=C(C)NC(=O)C12C(C(=O)OCCOC)=C(N)Oc1ccccc12.
What is the InChIKey of 3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
The InChIKey is GITBDCRTTBXVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-4-9-28-18(24)15-12(2)23-20(26)21(15)13-7-5-6-8-14(13)30-17(22)16(21)19(25)29-11-10-27-3/h4-8H,1,9-11,22H2,2-3H3,(H,23,26).
What are the key properties of 3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate?
3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate has a molecular weight of 414.41 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate is sourced from PubChem (CID 3159220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).