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

C22H22N6O7 — CID 54693255

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

(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(tetrazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54693255) has the molecular formula C22H22N6O7 and a molecular weight of 482.45 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(tetrazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(tetrazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54693255
• Molecular Formula: C22H22N6O7
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.15
• IUPAC Name: (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(tetrazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-n5cnnn5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C22H22N6O7/c1-27(2)16-10-6-8-5-9-11(28-7-24-25-26-28)3-4-12(29)14(9)17(30)13(8)19(32)22(10,35)20(33)15(18(16)31)21(23)34/h3-4,7-8,10,16,29-30,33,35H,5-6H2,1-2H3,(H2,23,34)/t8-,10-,16?,22-/m0/s1
• InChIKey: XTTZHIHLIWDENZ-BAGYBVSFSA-N
• XLogP: -1.06
• TPSA: 204.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(tetrazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54693255) is (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(tetrazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(tetrazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-n5cnnn5)c4C[C@H]3C[C@@H]12.

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

The InChIKey is XTTZHIHLIWDENZ-BAGYBVSFSA-N. The full InChI is InChI=1S/C22H22N6O7/c1-27(2)16-10-6-8-5-9-11(28-7-24-25-26-28)3-4-12(29)14(9)17(30)13(8)19(32)22(10,35)20(33)15(18(16)31)21(23)34/h3-4,7-8,10,16,29-30,33,35H,5-6H2,1-2H3,(H2,23,34)/t8-,10-,16?,22-/m0/s1.

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

(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(tetrazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 482.45 g/mol, XLogP of -1.06, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(tetrazol-1-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54693255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).