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

C28H34F3N3O7 — CID 157116183

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

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(4,4,4-trifluoro-3-methylbutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 157116183) has the molecular formula C28H34F3N3O7 and a molecular weight of 581.59 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(4,4,4-trifluoro-3-methylbutyl)-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-(4,4,4-trifluoro-3-methylbutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 157116183
• Molecular Formula: C28H34F3N3O7
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.23
• IUPAC Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(4,4,4-trifluoro-3-methylbutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(CCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2)C(F)(F)F
• InChI: InChI=1S/C28H34F3N3O7/c1-11(28(29,30)31)6-7-12-10-16(33(2)3)14-8-13-9-15-20(34(4)5)23(37)19(26(32)40)25(39)27(15,41)24(38)17(13)22(36)18(14)21(12)35/h10-11,13,15,20,35-36,39,41H,6-9H2,1-5H3,(H2,32,40)
• InChIKey: AVFZAQNCTKRRES-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	2.16
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-(4,4,4-trifluoro-3-methylbutyl)-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-(4,4,4-trifluoro-3-methylbutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 157116183) is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(4,4,4-trifluoro-3-methylbutyl)-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-(4,4,4-trifluoro-3-methylbutyl)-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-(4,4,4-trifluoro-3-methylbutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(CCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2)C(F)(F)F.

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

The InChIKey is AVFZAQNCTKRRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O7/c1-11(28(29,30)31)6-7-12-10-16(33(2)3)14-8-13-9-15-20(34(4)5)23(37)19(26(32)40)25(39)27(15,41)24(38)17(13)22(36)18(14)21(12)35/h10-11,13,15,20,35-36,39,41H,6-9H2,1-5H3,(H2,32,40).

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

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(4,4,4-trifluoro-3-methylbutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 581.59 g/mol, XLogP of 2.16, 6 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-(4,4,4-trifluoro-3-methylbutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 157116183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).