4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

C22H16N2O6 — CID 18974721

IUPAC4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
SMILESNCc1c(C(N)=O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H16N2O6/c23-9-13-12(20(24)27)3-6-16-19(13)21(28)30-22(16)14-4-1-10(25)7-17(14)29-18-8-11(26)2-5-15(18)22/h1-8,25-26H,9,23H2,(H2,24,27)
InChIKeyHSNNALYWXNPACN-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.22
Rot. Bonds2

About 4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (PubChem CID 18974721) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is 4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
PubChem CID18974721
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
SMILESNCc1c(C(N)=O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C22H16N2O6/c23-9-13-12(20(24)27)3-6-16-19(13)21(28)30-22(16)14-4-1-10(25)7-17(14)29-18-8-11(26)2-5-15(18)22/h1-8,25-26H,9,23H2,(H2,24,27)
InChIKeyHSNNALYWXNPACN-UHFFFAOYSA-N
XLogP2.22
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The IUPAC name of 4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (CID 18974721) is 4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The canonical SMILES for 4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is NCc1c(C(N)=O)ccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The InChIKey is HSNNALYWXNPACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c23-9-13-12(20(24)27)3-6-16-19(13)21(28)30-22(16)14-4-1-10(25)7-17(14)29-18-8-11(26)2-5-15(18)22/h1-8,25-26H,9,23H2,(H2,24,27).
What are the key properties of 4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide has a molecular weight of 404.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 18974721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).