[2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate

C27H29N3O9 — CID 123306928

About [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate

[2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate (PubChem CID 123306928) has the molecular formula C27H29N3O9 and a molecular weight of 539.54 g/mol. Its IUPAC name is [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate.

Molecular Properties

• Compound Name: [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
• PubChem CID: 123306928
• Molecular Formula: C27H29N3O9
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.19
• IUPAC Name: [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate
• SMILES: C=C=Nc1ccc2c(c1O)C(=O)C1C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(OC(=O)CC)C1C2C
• InChI: InChI=1S/C27H29N3O9/c1-6-13(31)39-23-14-10(3)11-8-9-12(29-7-2)20(32)15(11)21(33)16(14)24(35)27(38)18(23)19(30(4)5)22(34)17(25(27)36)26(28)37/h8-10,14,16-19,23,32,38H,2,6H2,1,3-5H3,(H2,28,37)
• InChIKey: RCAHNRIRSYJDOD-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate?

The IUPAC name of [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate (CID 123306928) is [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate.

What is the SMILES notation for [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate?

The canonical SMILES for [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate is C=C=Nc1ccc2c(c1O)C(=O)C1C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(OC(=O)CC)C1C2C.

What is the InChIKey of [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate?

The InChIKey is RCAHNRIRSYJDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O9/c1-6-13(31)39-23-14-10(3)11-8-9-12(29-7-2)20(32)15(11)21(33)16(14)24(35)27(38)18(23)19(30(4)5)22(34)17(25(27)36)26(28)37/h8-10,14,16-19,23,32,38H,2,6H2,1,3-5H3,(H2,28,37).

What are the key properties of [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate?

[2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate has a molecular weight of 539.54 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamoyl-4-(dimethylamino)-9-(ethenylideneamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] propanoate is sourced from PubChem (CID 123306928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).