[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate

C26H31N3O9 — CID 54719052

About [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate

[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate (PubChem CID 54719052) has the molecular formula C26H31N3O9 and a molecular weight of 529.55 g/mol. Its IUPAC name is [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate
• PubChem CID: 54719052
• Molecular Formula: C26H31N3O9
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.21
• IUPAC Name: [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate
• SMILES: CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(OC(=O)CN(C)C)C21
• InChI: InChI=1S/C26H31N3O9/c1-10-11-7-6-8-12(30)15(11)20(32)16-14(10)22(38-13(31)9-28(2)3)18-19(29(4)5)21(33)17(25(27)36)24(35)26(18,37)23(16)34/h6-8,10,14,18-19,22,30,32,35,37H,9H2,1-5H3,(H2,27,36)
• InChIKey: PGGFZKIQCWNQSN-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 190.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate?

The IUPAC name of [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate (CID 54719052) is [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate.

What is the SMILES notation for [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate?

The canonical SMILES for [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate is CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(OC(=O)CN(C)C)C21.

What is the InChIKey of [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate?

The InChIKey is PGGFZKIQCWNQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O9/c1-10-11-7-6-8-12(30)15(11)20(32)16-14(10)22(38-13(31)9-28(2)3)18-19(29(4)5)21(33)17(25(27)36)24(35)26(18,37)23(16)34/h6-8,10,14,18-19,22,30,32,35,37H,9H2,1-5H3,(H2,27,36).

What are the key properties of [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate?

[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate has a molecular weight of 529.55 g/mol, XLogP of -0.39, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 54719052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).