3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid

C24H22N2O9 — CID 54691894

About 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid

3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid (PubChem CID 54691894) has the molecular formula C24H22N2O9 and a molecular weight of 482.45 g/mol. Its IUPAC name is 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid.

Molecular Properties

• Compound Name: 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid
• PubChem CID: 54691894
• Molecular Formula: C24H22N2O9
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.13
• IUPAC Name: 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(C#CC(=O)O)c4CC3CC12
• InChI: InChI=1S/C24H22N2O9/c1-26(2)18-12-8-10-7-11-9(4-6-14(28)29)3-5-13(27)16(11)19(30)15(10)21(32)24(12,35)22(33)17(20(18)31)23(25)34/h3,5,10,12,18,27,30,33,35H,7-8H2,1-2H3,(H2,25,34)(H,28,29)
• InChIKey: BZVGXOOCOVRBFR-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 198.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid?

The IUPAC name of 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid (CID 54691894) is 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid.

What is the SMILES notation for 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid?

The canonical SMILES for 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(C#CC(=O)O)c4CC3CC12.

What is the InChIKey of 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid?

The InChIKey is BZVGXOOCOVRBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O9/c1-26(2)18-12-8-10-7-11-9(4-6-14(28)29)3-5-13(27)16(11)19(30)15(10)21(32)24(12,35)22(33)17(20(18)31)23(25)34/h3,5,10,12,18,27,30,33,35H,7-8H2,1-2H3,(H2,25,34)(H,28,29).

What are the key properties of 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid?

3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid has a molecular weight of 482.45 g/mol, XLogP of -0.60, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid is sourced from PubChem (CID 54691894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).