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

C31H37N3O8 — CID 54681056

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

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54681056) has the molecular formula C31H37N3O8 and a molecular weight of 579.65 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethynyl]-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-[2-(1-hydroxycyclohexyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54681056
• Molecular Formula: C31H37N3O8
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.26
• IUPAC Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(C#CC2(O)CCCCC2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H37N3O8/c1-33(2)19-14-15(8-11-30(41)9-6-5-7-10-30)24(35)21-17(19)12-16-13-18-23(34(3)4)26(37)22(29(32)40)28(39)31(18,42)27(38)20(16)25(21)36/h14,16,18,23,35-36,39,41-42H,5-7,9-10,12-13H2,1-4H3,(H2,32,40)
• InChIKey: YVGVOWVHLGZVLJ-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 184.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethynyl]-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-[2-(1-hydroxycyclohexyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54681056) is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethynyl]-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-[2-(1-hydroxycyclohexyl)ethynyl]-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-[2-(1-hydroxycyclohexyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(C#CC2(O)CCCCC2)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-9-[2-(1-hydroxycyclohexyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is YVGVOWVHLGZVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O8/c1-33(2)19-14-15(8-11-30(41)9-6-5-7-10-30)24(35)21-17(19)12-16-13-18-23(34(3)4)26(37)22(29(32)40)28(39)31(18,42)27(38)20(16)25(21)36/h14,16,18,23,35-36,39,41-42H,5-7,9-10,12-13H2,1-4H3,(H2,32,40).

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

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 1.08, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54681056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).