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

C21H22IN3O7 — CID 70909566

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

(4aS,5aR,12aR)-4-amino-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 70909566) has the molecular formula C21H22IN3O7 and a molecular weight of 555.33 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4-amino-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-4-amino-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 70909566
• Molecular Formula: C21H22IN3O7
• Molecular Weight: 555.33 g/mol
• Exact Mass: 555.05
• IUPAC Name: (4aS,5aR,12aR)-4-amino-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(I)c(O)c2c1C[C@H]1C[C@H]3C(N)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C21H22IN3O7/c1-25(2)10-5-9(22)15(26)12-7(10)3-6-4-8-14(23)17(28)13(20(24)31)19(30)21(8,32)18(29)11(6)16(12)27/h5-6,8,14,26-27,30,32H,3-4,23H2,1-2H3,(H2,24,31)/t6-,8-,14?,21-/m0/s1
• InChIKey: HNQJSUINEYJSBU-LEVOCKHASA-N
• XLogP: 0.03
• TPSA: 187.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.33
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aR)-4-amino-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 70909566) is (4aS,5aR,12aR)-4-amino-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aR)-4-amino-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(I)c(O)c2c1C[C@H]1C[C@H]3C(N)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is HNQJSUINEYJSBU-LEVOCKHASA-N. The full InChI is InChI=1S/C21H22IN3O7/c1-25(2)10-5-9(22)15(26)12-7(10)3-6-4-8-14(23)17(28)13(20(24)31)19(30)21(8,32)18(29)11(6)16(12)27/h5-6,8,14,26-27,30,32H,3-4,23H2,1-2H3,(H2,24,31)/t6-,8-,14?,21-/m0/s1.

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

(4aS,5aR,12aR)-4-amino-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 555.33 g/mol, XLogP of 0.03, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-4-amino-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 70909566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).