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

C30H31N3O8 — CID 54722649

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

7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722649) has the molecular formula C30H31N3O8 and a molecular weight of 561.59 g/mol. Its IUPAC name is 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722649
• Molecular Formula: C30H31N3O8
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.21
• IUPAC Name: 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NCCC(=O)c2ccccc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C30H31N3O8/c1-33(2)19-13-18(32-9-8-20(34)14-6-4-3-5-7-14)25(36)23-17(19)11-15-10-16-12-21(35)24(29(31)40)28(39)30(16,41)27(38)22(15)26(23)37/h3-7,13,15-16,32,36-37,39,41H,8-12H2,1-2H3,(H2,31,40)
• InChIKey: JKRLTUYMISSUOU-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722649) is 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NCCC(=O)c2ccccc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

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

The InChIKey is JKRLTUYMISSUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O8/c1-33(2)19-13-18(32-9-8-20(34)14-6-4-3-5-7-14)25(36)23-17(19)11-15-10-16-12-21(35)24(29(31)40)28(39)30(16,41)27(38)22(15)26(23)37/h3-7,13,15-16,32,36-37,39,41H,8-12H2,1-2H3,(H2,31,40).

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

7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 561.59 g/mol, XLogP of 2.17, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).