(4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C21H22ClN3O7 — CID 54720939

About (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54720939) has the molecular formula C21H22ClN3O7 and a molecular weight of 463.87 g/mol. Its IUPAC name is (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54720939
• Molecular Formula: C21H22ClN3O7
• Molecular Weight: 463.87 g/mol
• Exact Mass: 463.11
• IUPAC Name: (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(Cl)c(N)c4CC3CC12
• InChI: InChI=1S/C21H22ClN3O7/c1-25(2)15-8-4-6-3-7-12(10(26)5-9(22)14(7)23)16(27)11(6)18(29)21(8,32)19(30)13(17(15)28)20(24)31/h5-6,8,15,26-27,30,32H,3-4,23H2,1-2H3,(H2,24,31)/t6?,8?,15-,21-/m0/s1
• InChIKey: BLRZHGDQRXWDER-QSQCRUDDSA-N
• XLogP: 0.20
• TPSA: 187.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.87
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54720939) is (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(Cl)c(N)c4CC3CC12.

What is the InChIKey of (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is BLRZHGDQRXWDER-QSQCRUDDSA-N. The full InChI is InChI=1S/C21H22ClN3O7/c1-25(2)15-8-4-6-3-7-12(10(26)5-9(22)14(7)23)16(27)11(6)18(29)21(8,32)19(30)13(17(15)28)20(24)31/h5-6,8,15,26-27,30,32H,3-4,23H2,1-2H3,(H2,24,31)/t6?,8?,15-,21-/m0/s1.

What are the key properties of (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 463.87 g/mol, XLogP of 0.20, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54720939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).