(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

C21H24N2O6 — CID 58077585

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@@H]12
InChIInChI=1S/C21H24N2O6/c1-23(2)16-12-7-10-6-9-4-3-5-13(24)14(9)18(26)15(10)19(27)21(12,29)8-11(17(16)25)20(22)28/h3-5,10,12,16,24-26,29H,6-8H2,1-2H3,(H2,22,28)/t10-,12-,16-,21-/m0/s1
InChIKeyAVPWUNKTHLVPFN-ODPZFATDSA-N
MW400.43 g/mol
LogP0.79
Rot. Bonds2

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (PubChem CID 58077585) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
PubChem CID58077585
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@@H]12
InChIInChI=1S/C21H24N2O6/c1-23(2)16-12-7-10-6-9-4-3-5-13(24)14(9)18(26)15(10)19(27)21(12,29)8-11(17(16)25)20(22)28/h3-5,10,12,16,24-26,29H,6-8H2,1-2H3,(H2,22,28)/t10-,12-,16-,21-/m0/s1
InChIKeyAVPWUNKTHLVPFN-ODPZFATDSA-N
XLogP0.79
TPSA144.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(3-oxobut-1-ynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505068
7-(cyclobutylidenemethyl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505032
(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
(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,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
4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-7-(2-pyridin-3-ylethynyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505059
7-(3-acetylthiophen-2-yl)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505040
4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-[2-(4-methoxyphenyl)ethyl]-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 118505073
(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
(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
(4S,12aR)-4,10-bis(dimethylamino)-1,11,12a-trihydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54699328

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (CID 58077585) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(O)=C(C(N)=O)C[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The InChIKey is AVPWUNKTHLVPFN-ODPZFATDSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-23(2)16-12-7-10-6-9-4-3-5-13(24)14(9)18(26)15(10)19(27)21(12,29)8-11(17(16)25)20(22)28/h3-5,10,12,16,24-26,29H,6-8H2,1-2H3,(H2,22,28)/t10-,12-,16-,21-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 0.79, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 58077585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).