2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione

C20H21NO6 — CID 122505247

IUPAC2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione
SMILESCN(C)C1C(=O)CC2CC3Cc4cccc(O)c4C(O)=C3C(=O)C2(O)C1=O
InChIInChI=1S/C20H21NO6/c1-21(2)16-13(23)8-11-7-10-6-9-4-3-5-12(22)14(9)17(24)15(10)18(25)20(11,27)19(16)26/h3-5,10-11,16,22,24,27H,6-8H2,1-2H3
InChIKeyAXBMGSHWFSKYBQ-UHFFFAOYSA-N
MW371.39 g/mol
LogP0.63
Rot. Bonds1

About 2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione

2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione (PubChem CID 122505247) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione.

Molecular Properties

Compound Name2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione
PubChem CID122505247
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione
SMILESCN(C)C1C(=O)CC2CC3Cc4cccc(O)c4C(O)=C3C(=O)C2(O)C1=O
InChIInChI=1S/C20H21NO6/c1-21(2)16-13(23)8-11-7-10-6-9-4-3-5-12(22)14(9)17(24)15(10)18(25)20(11,27)19(16)26/h3-5,10-11,16,22,24,27H,6-8H2,1-2H3
InChIKeyAXBMGSHWFSKYBQ-UHFFFAOYSA-N
XLogP0.63
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide
CID 145466837
CID 58437175
CID 58437175
(4R,4aS,5aR,12aR)-4-[bis(trideuteriomethyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 57347509
(4S,4aS,5aR,12aR)-4-[bis(trideuteriomethyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 71752153
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
CID 67036747
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54712662
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide chloride
CID 54719746
methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
CID 122680341
ethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
CID 58647918
(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 58077585
(4R,4aS,5aR,12aR)-4-[cyclobutyl(methyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229570
(4aS,5aR,12aR)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229224

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione?
The IUPAC name of 2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione (CID 122505247) is 2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione.
What is the SMILES notation for 2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione?
The canonical SMILES for 2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione is CN(C)C1C(=O)CC2CC3Cc4cccc(O)c4C(O)=C3C(=O)C2(O)C1=O.
What is the InChIKey of 2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione?
The InChIKey is AXBMGSHWFSKYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-21(2)16-13(23)8-11-7-10-6-9-4-3-5-12(22)14(9)17(24)15(10)18(25)20(11,27)19(16)26/h3-5,10-11,16,22,24,27H,6-8H2,1-2H3.
What are the key properties of 2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione?
2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione has a molecular weight of 371.39 g/mol, XLogP of 0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-10,11,12a-trihydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione is sourced from PubChem (CID 122505247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).