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

C22H24N2O7 — CID 97289895

IUPAC(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C22H24N2O7/c1-7-8-5-4-6-9(25)11(8)18(27)13-10(7)17(26)12-14(19(13)28)20(29)15(22(23)31)21(30)16(12)24(2)3/h4-7,10,12,14,16-17,25-27,30H,1-3H3,(H2,23,31)/t7-,10+,12+,14+,16-,17-/m0/s1
InChIKeyIYXKUUKHLYRXJE-MEHGBXAKSA-N
MW428.44 g/mol
LogP0.38
Rot. Bonds2

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

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 97289895) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID97289895
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C22H24N2O7/c1-7-8-5-4-6-9(25)11(8)18(27)13-10(7)17(26)12-14(19(13)28)20(29)15(22(23)31)21(30)16(12)24(2)3/h4-7,10,12,14,16-17,25-27,30H,1-3H3,(H2,23,31)/t7-,10+,12+,14+,16-,17-/m0/s1
InChIKeyIYXKUUKHLYRXJE-MEHGBXAKSA-N
XLogP0.38
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 50.38
H-Bond Donors ≤ 55
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'}

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

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Related Compounds

(4R,4aR,5R,5aS,6S,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 124771171
4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 163331245
(4S,4aR,5S,5aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-pyridin-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163845288
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);ethanol;hydrate;dihydrochloride
CID 174862391
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,10,12,12-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-2-carboxamide
CID 175153846
(4S,12aR)-4-[ethyl(methyl)amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90005278
(4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride
CID 78759334
4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
CID 54682081
(2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 98122311

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 97289895) is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@H]3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is IYXKUUKHLYRXJE-MEHGBXAKSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-7-8-5-4-6-9(25)11(8)18(27)13-10(7)17(26)12-14(19(13)28)20(29)15(22(23)31)21(30)16(12)24(2)3/h4-7,10,12,14,16-17,25-27,30H,1-3H3,(H2,23,31)/t7-,10+,12+,14+,16-,17-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 0.38, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 97289895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).