4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione

C13H14N4O12 — CID 90696777

IUPAC4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione
SMILESNc1c(O)c(O)c(O)c2c1C(O)(O)N(C1(O)C(=O)NC(=O)C(O)(O)C1(N)O)C2=O
InChIInChI=1S/C13H14N4O12/c14-3-2-1(4(18)6(20)5(3)19)7(21)17(12(2,27)28)10(24)8(22)16-9(23)11(25,26)13(10,15)29/h18-20,24-29H,14-15H2,(H,16,22,23)
InChIKeyRERULUBBVOKWEW-UHFFFAOYSA-N
MW418.27 g/mol
LogP-6.39
Rot. Bonds1

About 4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione

4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione (PubChem CID 90696777) has the molecular formula C13H14N4O12 and a molecular weight of 418.27 g/mol. Its IUPAC name is 4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione
PubChem CID90696777
Molecular FormulaC13H14N4O12
Molecular Weight418.27 g/mol
Exact Mass418.06
IUPAC Name4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione
SMILESNc1c(O)c(O)c(O)c2c1C(O)(O)N(C1(O)C(=O)NC(=O)C(O)(O)C1(N)O)C2=O
InChIInChI=1S/C13H14N4O12/c14-3-2-1(4(18)6(20)5(3)19)7(21)17(12(2,27)28)10(24)8(22)16-9(23)11(25,26)13(10,15)29/h18-20,24-29H,14-15H2,(H,16,22,23)
InChIKeyRERULUBBVOKWEW-UHFFFAOYSA-N
XLogP-6.39
TPSA300.59 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500418.27
LogP ≤ 5-6.39
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione?
The IUPAC name of 4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione (CID 90696777) is 4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione.
What is the SMILES notation for 4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione?
The canonical SMILES for 4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione is Nc1c(O)c(O)c(O)c2c1C(O)(O)N(C1(O)C(=O)NC(=O)C(O)(O)C1(N)O)C2=O.
What is the InChIKey of 4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione?
The InChIKey is RERULUBBVOKWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O12/c14-3-2-1(4(18)6(20)5(3)19)7(21)17(12(2,27)28)10(24)8(22)16-9(23)11(25,26)13(10,15)29/h18-20,24-29H,14-15H2,(H,16,22,23).
What are the key properties of 4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione?
4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione has a molecular weight of 418.27 g/mol, XLogP of -6.39, 1 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(7-amino-1,1,4,5,6-pentahydroxy-3-oxoisoindol-2-yl)-3,4,5,5-tetrahydroxypiperidine-2,6-dione is sourced from PubChem (CID 90696777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).