(4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C21H22ClN3O7 — CID 54688820

About (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54688820) has the molecular formula C21H22ClN3O7 and a molecular weight of 463.87 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54688820
• Molecular Formula: C21H22ClN3O7
• Molecular Weight: 463.87 g/mol
• Exact Mass: 463.11
• IUPAC Name: (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1c(Cl)c(N)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C21H22ClN3O7/c1-25(2)15-8-4-6-3-7-5-9(26)12(20(24)31)19(30)21(7,32)18(29)10(6)16(27)11(8)17(28)14(23)13(15)22/h6-7,27-28,30,32H,3-5,23H2,1-2H3,(H2,24,31)/t6-,7+,21+/m1/s1
• InChIKey: PJSVFHOCDJXCRJ-PPHMEAEASA-N
• XLogP: 0.73
• 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	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54688820) is (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1c(Cl)c(N)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is PJSVFHOCDJXCRJ-PPHMEAEASA-N. The full InChI is InChI=1S/C21H22ClN3O7/c1-25(2)15-8-4-6-3-7-5-9(26)12(20(24)31)19(30)21(7,32)18(29)10(6)16(27)11(8)17(28)14(23)13(15)22/h6-7,27-28,30,32H,3-5,23H2,1-2H3,(H2,24,31)/t6-,7+,21+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-9-amino-8-chloro-7-(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 0.73, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54688820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).