methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate

C29H29N3O9 — CID 54692101

About methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate

methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate (PubChem CID 54692101) has the molecular formula C29H29N3O9 and a molecular weight of 563.56 g/mol. Its IUPAC name is methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
• PubChem CID: 54692101
• Molecular Formula: C29H29N3O9
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.19
• IUPAC Name: methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
• SMILES: COC(=O)c1cc(N)cc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C29H29N3O9/c1-32(2)22-17-10-12-9-16-15(11-6-13(28(39)41-3)8-14(30)7-11)4-5-18(33)20(16)23(34)19(12)25(36)29(17,40)26(37)21(24(22)35)27(31)38/h4-8,12,17,22,33-34,37,40H,9-10,30H2,1-3H3,(H2,31,38)
• InChIKey: UUJDXBDINVSVAO-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 213.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

The IUPAC name of methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate (CID 54692101) is methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate.

What is the SMILES notation for methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

The canonical SMILES for methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate is COC(=O)c1cc(N)cc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1.

What is the InChIKey of methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

The InChIKey is UUJDXBDINVSVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O9/c1-32(2)22-17-10-12-9-16-15(11-6-13(28(39)41-3)8-14(30)7-11)4-5-18(33)20(16)23(34)19(12)25(36)29(17,40)26(37)21(24(22)35)27(31)38/h4-8,12,17,22,33-34,37,40H,9-10,30H2,1-3H3,(H2,31,38).

What are the key properties of methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate has a molecular weight of 563.56 g/mol, XLogP of 1.00, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate is sourced from PubChem (CID 54692101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).