(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

C23H28ClN3O7 — CID 170922313

IUPAC(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.Cl
InChIInChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,16-17,27-28,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,16?,17-,23-;/m0./s1
InChIKeyFMWFLBKJBYUUMZ-AMEAYECZSA-N
MW493.94 g/mol
LogP-0.17
Rot. Bonds3

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (PubChem CID 170922313) has the molecular formula C23H28ClN3O7 and a molecular weight of 493.94 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
PubChem CID170922313
Molecular FormulaC23H28ClN3O7
Molecular Weight493.94 g/mol
Exact Mass493.16
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
SMILESCN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.Cl
InChIInChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,16-17,27-28,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,16?,17-,23-;/m0./s1
InChIKeyFMWFLBKJBYUUMZ-AMEAYECZSA-N
XLogP-0.17
TPSA161.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)phenyl]-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 10280176
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
bis((4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);oxalic acid
CID 174922378
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;oxalic acid
CID 137198510
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
CID 54688735
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methanesulfonic acid
CID 137157222
(4S,4aS,5aR,12aR)-N-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676849
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-hydroxybenzoic acid
CID 175151376

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride (CID 170922313) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.Cl.
What is the InChIKey of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
The InChIKey is FMWFLBKJBYUUMZ-AMEAYECZSA-N. The full InChI is InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,16-17,27-28,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,16?,17-,23-;/m0./s1.
What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride?
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride has a molecular weight of 493.94 g/mol, XLogP of -0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride is sourced from PubChem (CID 170922313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).