4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-morpholin-3-yl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H31N3O9 — CID 123139161

About 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-morpholin-3-yl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-morpholin-3-yl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123139161) has the molecular formula C26H31N3O9 and a molecular weight of 529.55 g/mol. Its IUPAC name is 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-morpholin-3-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-morpholin-3-yl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123139161
• Molecular Formula: C26H31N3O9
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.21
• IUPAC Name: 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-morpholin-3-yl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1c(C2COCCN2)cc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C26H31N3O9/c1-29(2)19-13-7-10-6-12-17(15(30)8-11(22(12)37-3)14-9-38-5-4-28-14)20(31)16(10)23(33)26(13,36)24(34)18(21(19)32)25(27)35/h8,10,13-14,16,18-19,28,30,36H,4-7,9H2,1-3H3,(H2,27,35)
• InChIKey: XBHYWOPRXJCCIP-UHFFFAOYSA-N
• XLogP: -1.46
• TPSA: 185.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-methoxy-8-morpholin-3-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-morpholin-3-yl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123139161) is 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-morpholin-3-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-morpholin-3-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-morpholin-3-yl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1c(C2COCCN2)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-morpholin-3-yl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is XBHYWOPRXJCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O9/c1-29(2)19-13-7-10-6-12-17(15(30)8-11(22(12)37-3)14-9-38-5-4-28-14)20(31)16(10)23(33)26(13,36)24(34)18(21(19)32)25(27)35/h8,10,13-14,16,18-19,28,30,36H,4-7,9H2,1-3H3,(H2,27,35).

What are the key properties of 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-morpholin-3-yl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-morpholin-3-yl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 529.55 g/mol, XLogP of -1.46, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-morpholin-3-yl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123139161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).