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

C30H41N3O7 — CID 76793415

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

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylhexyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 76793415) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylhexyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylhexyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 76793415
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylhexyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCC(C)CCCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2
• InChI: InChI=1S/C30H41N3O7/c1-7-14(2)9-8-10-15-13-19(32(3)4)17-11-16-12-18-23(33(5)6)26(36)22(29(31)39)28(38)30(18,40)27(37)20(16)25(35)21(17)24(15)34/h13-14,16,18,23,34-35,38,40H,7-12H2,1-6H3,(H2,31,39)
• InChIKey: KRBSYGMHIMZAMX-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	2.40
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-9-(4-methylhexyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylhexyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 76793415) is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylhexyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylhexyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCC(C)CCCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2.

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

The InChIKey is KRBSYGMHIMZAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-7-14(2)9-8-10-15-13-19(32(3)4)17-11-16-12-18-23(33(5)6)26(36)22(29(31)39)28(38)30(18,40)27(37)20(16)25(35)21(17)24(15)34/h13-14,16,18,23,34-35,38,40H,7-12H2,1-6H3,(H2,31,39).

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

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylhexyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 555.67 g/mol, XLogP of 2.40, 8 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-9-(4-methylhexyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 76793415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).