4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H27N3O7 — CID 137132058

About 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 137132058) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 137132058
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: Cc1cnccc1-c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C27H27N3O7/c1-11-10-29-7-6-13(11)14-4-5-17(31)19-15(14)8-12-9-16-21(30(2)3)23(33)20(26(28)36)25(35)27(16,37)24(34)18(12)22(19)32/h4-7,10,12,16,18,20-21,31,37H,8-9H2,1-3H3,(H2,28,36)
• InChIKey: JRUYRCIBFTYHBP-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 167.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 137132058) is 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1cnccc1-c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O.

What is the InChIKey of 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is JRUYRCIBFTYHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-11-10-29-7-6-13(11)14-4-5-17(31)19-15(14)8-12-9-16-21(30(2)3)23(33)20(26(28)36)25(35)27(16,37)24(34)18(12)22(19)32/h4-7,10,12,16,18,20-21,31,37H,8-9H2,1-3H3,(H2,28,36).

What are the key properties of 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 137132058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).