3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate

C20H14NO8- — CID 163184974

IUPAC3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(=O)C(C(N)=O)=C([O-])C(=O)C1C2
InChIInChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1
InChIKeyOJQSYBOSDDVFNO-UHFFFAOYSA-M
MW396.33 g/mol
LogP-1.10
Rot. Bonds1

About 3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate

3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate (PubChem CID 163184974) has the molecular formula C20H14NO8- and a molecular weight of 396.33 g/mol. Its IUPAC name is 3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate.

Molecular Properties

Compound Name3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate
PubChem CID163184974
Molecular FormulaC20H14NO8-
Molecular Weight396.33 g/mol
Exact Mass396.07
IUPAC Name3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(=O)C(C(N)=O)=C([O-])C(=O)C1C2
InChIInChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1
InChIKeyOJQSYBOSDDVFNO-UHFFFAOYSA-M
XLogP-1.10
TPSA178.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 122198285
(4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 143580526
(4aS,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 58647569
9-acetamido-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 54725931
(3S,5S)-4-(4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl)-5-(dimethylamino)-2,3-dihydroxy-6-oxocyclohexene-1-carboxamide
CID 136664751
4-amino-7-cyclopropyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229625
(3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
CID 124632447
[(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium
CID 54694054
[(1S,5R,6R)-3-carbamoyl-6-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium
CID 54694056
7-cyclopentyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229739
N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 134883129
4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 177229347

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate?
The IUPAC name of 3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate (CID 163184974) is 3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate.
What is the SMILES notation for 3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate?
The canonical SMILES for 3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate is Cc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(=O)C(C(N)=O)=C([O-])C(=O)C1C2.
What is the InChIKey of 3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate?
The InChIKey is OJQSYBOSDDVFNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1.
What are the key properties of 3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate?
3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate has a molecular weight of 396.33 g/mol, XLogP of -1.10, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate is sourced from PubChem (CID 163184974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).