4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H31N3O7 — CID 54680945

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

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54680945) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54680945
• Molecular Formula: C29H31N3O7
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(-c2ccccc2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H31N3O7/c1-31(2)18-12-15(13-8-6-5-7-9-13)23(33)20-16(18)10-14-11-17-22(32(3)4)25(35)21(28(30)38)27(37)29(17,39)26(36)19(14)24(20)34/h5-9,12,14,17,22,33-34,37,39H,10-11H2,1-4H3,(H2,30,38)
• InChIKey: ABYJJIPOPYOALK-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54680945) is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(-c2ccccc2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

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

The InChIKey is ABYJJIPOPYOALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-31(2)18-12-15(13-8-6-5-7-9-13)23(33)20-16(18)10-14-11-17-22(32(3)4)25(35)21(28(30)38)27(37)29(17,39)26(36)19(14)24(20)34/h5-9,12,14,17,22,33-34,37,39H,10-11H2,1-4H3,(H2,30,38).

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

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 1.70, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54680945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).