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

C30H39N3O8 — CID 158960114

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

4,7-bis(dimethylamino)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158960114) has the molecular formula C30H39N3O8 and a molecular weight of 569.66 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 158960114
• Molecular Formula: C30H39N3O8
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.27
• IUPAC Name: 4,7-bis(dimethylamino)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCC(=O)C(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C30H39N3O8/c1-29(2,3)18(34)9-8-13-12-17(32(4)5)15-10-14-11-16-22(33(6)7)25(37)21(28(31)40)27(39)30(16,41)26(38)19(14)24(36)20(15)23(13)35/h12,14,16,22,35-36,39,41H,8-11H2,1-7H3,(H2,31,40)
• InChIKey: XUFCSWDFGQZZBR-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 181.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4,7-bis(dimethylamino)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158960114) is 4,7-bis(dimethylamino)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 4,7-bis(dimethylamino)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCC(=O)C(C)(C)C)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)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is XUFCSWDFGQZZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O8/c1-29(2,3)18(34)9-8-13-12-17(32(4)5)15-10-14-11-16-22(33(6)7)25(37)21(28(31)40)27(39)30(16,41)26(38)19(14)24(36)20(15)23(13)35/h12,14,16,22,35-36,39,41H,8-11H2,1-7H3,(H2,31,40).

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

4,7-bis(dimethylamino)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 1.58, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-9-(4,4-dimethyl-3-oxopentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158960114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).