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

C26H24ClN3O7 — CID 137012641

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

7-(3-chloro-4-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137012641) has the molecular formula C26H24ClN3O7 and a molecular weight of 525.95 g/mol. Its IUPAC name is 7-(3-chloro-4-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 7-(3-chloro-4-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137012641
• Molecular Formula: C26H24ClN3O7
• Molecular Weight: 525.95 g/mol
• Exact Mass: 525.13
• IUPAC Name: 7-(3-chloro-4-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccncc5Cl)c4CC3CC12
• InChI: InChI=1S/C26H24ClN3O7/c1-30(2)20-14-8-10-7-13-11(12-5-6-29-9-15(12)27)3-4-16(31)18(13)21(32)17(10)23(34)26(14,37)24(35)19(22(20)33)25(28)36/h3-6,9-10,14,20,31-32,35,37H,7-8H2,1-2H3,(H2,28,36)
• InChIKey: LFTCWZJQDILGAN-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 174.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.95
LogP ≤ 5	1.68
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 7-(3-chloro-4-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 7-(3-chloro-4-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137012641) is 7-(3-chloro-4-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for 7-(3-chloro-4-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccncc5Cl)c4CC3CC12.

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

The InChIKey is LFTCWZJQDILGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O7/c1-30(2)20-14-8-10-7-13-11(12-5-6-29-9-15(12)27)3-4-16(31)18(13)21(32)17(10)23(34)26(14,37)24(35)19(22(20)33)25(28)36/h3-6,9-10,14,20,31-32,35,37H,7-8H2,1-2H3,(H2,28,36).

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

7-(3-chloro-4-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 525.95 g/mol, XLogP of 1.68, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-4-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137012641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).