4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H31N3O8 — CID 123977896

About 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123977896) has the molecular formula C25H31N3O8 and a molecular weight of 501.54 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123977896
• Molecular Formula: C25H31N3O8
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.21
• IUPAC Name: 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3CC1C2
• InChI: InChI=1S/C25H31N3O8/c1-27(2)14-8-11(9-36-5)19(29)16-12(14)6-10-7-13-18(28(3)4)21(31)17(24(26)34)23(33)25(13,35)22(32)15(10)20(16)30/h8,10,13,15,17-18,29,35H,6-7,9H2,1-5H3,(H2,26,34)
• InChIKey: LRLQSSKGBFCYEI-UHFFFAOYSA-N
• XLogP: -0.92
• TPSA: 167.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123977896) is 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3CC1C2.

What is the InChIKey of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is LRLQSSKGBFCYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O8/c1-27(2)14-8-11(9-36-5)19(29)16-12(14)6-10-7-13-18(28(3)4)21(31)17(24(26)34)23(33)25(13,35)22(32)15(10)20(16)30/h8,10,13,15,17-18,29,35H,6-7,9H2,1-5H3,(H2,26,34).

What are the key properties of 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 501.54 g/mol, XLogP of -0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123977896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).