(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C22H22N2O7 — CID 24748044

IUPAC(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C2
InChIInChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,15-16,25-26,31H,7H2,1-3H3,(H2,23,30)/t11-,15?,16-,22-/m0/s1
InChIKeyNHRGMXWZPFNLOB-DGPJRMGOSA-N
MW426.43 g/mol
LogP-0.17
Rot. Bonds2

About (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 24748044) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
PubChem CID24748044
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C2
InChIInChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,15-16,25-26,31H,7H2,1-3H3,(H2,23,30)/t11-,15?,16-,22-/m0/s1
InChIKeyNHRGMXWZPFNLOB-DGPJRMGOSA-N
XLogP-0.17
TPSA158.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

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(2E,4S,4aR,5S,5aR,12aS)-2-[azanyl(oxidanyl)methylidene]-4-(dimethylamino)-6-methylidene-5,10,11,12a-tetrakis(oxidanyl)-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione;hydrochloride
CID 44246715
(2Z,4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methylene]-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,3,12-trione;ethanol;hydrate;hydrochloride
CID 54416523
4-(Dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 17756786
(4R,4aS,5aS,6S,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54686779

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 24748044) is (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C2.
What is the InChIKey of (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is NHRGMXWZPFNLOB-DGPJRMGOSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,15-16,25-26,31H,7H2,1-3H3,(H2,23,30)/t11-,15?,16-,22-/m0/s1.
What are the key properties of (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 426.43 g/mol, XLogP of -0.17, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-6-methyl-1,3,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 24748044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).