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

C32H35N3O7 — CID 90854699

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

4-(dimethylamino)-10,12a-dihydroxy-7-[6-(2-methylidenepentyl)-3-pyridinyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90854699) has the molecular formula C32H35N3O7 and a molecular weight of 573.65 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12a-dihydroxy-7-[6-(2-methylidenepentyl)-3-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-[6-(2-methylidenepentyl)-3-pyridinyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90854699
• Molecular Formula: C32H35N3O7
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.25
• IUPAC Name: 4-(dimethylamino)-10,12a-dihydroxy-7-[6-(2-methylidenepentyl)-3-pyridinyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C=C(CCC)Cc1ccc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)C(=O)C4(O)C(=O)C2C3=O)cn1
• InChI: InChI=1S/C32H35N3O7/c1-5-6-15(2)11-18-8-7-16(14-34-18)19-9-10-22(36)24-20(19)12-17-13-21-26(35(3)4)28(38)25(31(33)41)30(40)32(21,42)29(39)23(17)27(24)37/h7-10,14,17,21,23,25-26,36,42H,2,5-6,11-13H2,1,3-4H3,(H2,33,41)
• InChIKey: YNFSQUKUEKNJSL-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 167.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-[6-(2-methylidenepentyl)-3-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-[6-(2-methylidenepentyl)-3-pyridinyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90854699) is 4-(dimethylamino)-10,12a-dihydroxy-7-[6-(2-methylidenepentyl)-3-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-[6-(2-methylidenepentyl)-3-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-[6-(2-methylidenepentyl)-3-pyridinyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C=C(CCC)Cc1ccc(-c2ccc(O)c3c2CC2CC4C(N(C)C)C(=O)C(C(N)=O)C(=O)C4(O)C(=O)C2C3=O)cn1.

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

The InChIKey is YNFSQUKUEKNJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O7/c1-5-6-15(2)11-18-8-7-16(14-34-18)19-9-10-22(36)24-20(19)12-17-13-21-26(35(3)4)28(38)25(31(33)41)30(40)32(21,42)29(39)23(17)27(24)37/h7-10,14,17,21,23,25-26,36,42H,2,5-6,11-13H2,1,3-4H3,(H2,33,41).

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

4-(dimethylamino)-10,12a-dihydroxy-7-[6-(2-methylidenepentyl)-3-pyridinyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 573.65 g/mol, XLogP of 1.83, 7 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-[6-(2-methylidenepentyl)-3-pyridinyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90854699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).