(4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C22H25N3O7 — CID 91810539

IUPAC(4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C22H25N3O7/c1-24-16-10-7-8-6-9-11(25(2)3)4-5-12(26)14(9)17(27)13(8)19(29)22(10,32)20(30)15(18(16)28)21(23)31/h4-5,8,10,16,24,26-27,30,32H,6-7H2,1-3H3,(H2,23,31)/t8-,10-,16-,22-/m0/s1
InChIKeyCGGFUAYLONIHME-ADMKQJKVSA-N
MW443.46 g/mol
LogP-0.31
Rot. Bonds3

About (4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91810539) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID91810539
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name(4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C22H25N3O7/c1-24-16-10-7-8-6-9-11(25(2)3)4-5-12(26)14(9)17(27)13(8)19(29)22(10,32)20(30)15(18(16)28)21(23)31/h4-5,8,10,16,24,26-27,30,32H,6-7H2,1-3H3,(H2,23,31)/t8-,10-,16-,22-/m0/s1
InChIKeyCGGFUAYLONIHME-ADMKQJKVSA-N
XLogP-0.31
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 91810539) is (4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CGGFUAYLONIHME-ADMKQJKVSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-24-16-10-7-8-6-9-11(25(2)3)4-5-12(26)14(9)17(27)13(8)19(29)22(10,32)20(30)15(18(16)28)21(23)31/h4-5,8,10,16,24,26-27,30,32H,6-7H2,1-3H3,(H2,23,31)/t8-,10-,16-,22-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 443.46 g/mol, XLogP of -0.31, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-4-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91810539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).