4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H31N3O8 — CID 123259249

About 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123259249) has the molecular formula C28H31N3O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123259249
• Molecular Formula: C28H31N3O8
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.21
• IUPAC Name: 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1c(C2C3C=C3CN2C)cc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C28H31N3O8/c1-30(2)21-15-7-10-5-13-18(16(32)8-14(24(13)39-4)20-12-6-11(12)9-31(20)3)22(33)17(10)25(35)28(15,38)26(36)19(23(21)34)27(29)37/h6,8,10,12,15,17,19-21,32,38H,5,7,9H2,1-4H3,(H2,29,37)
• InChIKey: XEFJIMDTHJOPPQ-UHFFFAOYSA-N
• XLogP: -0.58
• TPSA: 167.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123259249) is 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-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-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1c(C2C3C=C3CN2C)cc(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-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is XEFJIMDTHJOPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O8/c1-30(2)21-15-7-10-5-13-18(16(32)8-14(24(13)39-4)20-12-6-11(12)9-31(20)3)22(33)17(10)25(35)28(15,38)26(36)19(23(21)34)27(29)37/h6,8,10,12,15,17,19-21,32,38H,5,7,9H2,1-4H3,(H2,29,37).

What are the key properties of 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 537.57 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-(3-methyl-3-azabicyclo[3.1.0]hex-5-en-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123259249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).