10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide

C30H37N3O6 — CID 123405233

About 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide

10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide (PubChem CID 123405233) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123405233
• Molecular Formula: C30H37N3O6
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide
• SMILES: CNC(C)C=C(C)C12CC(=O)C(C(N)=O)C(=O)C1C(=O)C1C(=O)c3c(O)cc(C4CCCN4C)cc3CC1C2
• InChI: InChI=1S/C30H37N3O6/c1-14(8-15(2)32-3)30-12-18-10-17-9-16(19-6-5-7-33(19)4)11-20(34)22(17)26(36)23(18)27(37)25(30)28(38)24(29(31)39)21(35)13-30/h8-9,11,15,18-19,23-25,32,34H,5-7,10,12-13H2,1-4H3,(H2,31,39)
• InChIKey: CTLHOWBBIIGGQA-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 146.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide (CID 123405233) is 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide is CNC(C)C=C(C)C12CC(=O)C(C(N)=O)C(=O)C1C(=O)C1C(=O)c3c(O)cc(C4CCCN4C)cc3CC1C2.

What is the InChIKey of 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide?

The InChIKey is CTLHOWBBIIGGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-14(8-15(2)32-3)30-12-18-10-17-9-16(19-6-5-7-33(19)4)11-20(34)22(17)26(36)23(18)27(37)25(30)28(38)24(29(31)39)21(35)13-30/h8-9,11,15,18-19,23-25,32,34H,5-7,10,12-13H2,1-4H3,(H2,31,39).

What are the key properties of 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide?

10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-4a-[4-(methylamino)pent-2-en-2-yl]-8-(1-methylpyrrolidin-2-yl)-1,3,11,12-tetraoxo-4,5,5a,6,11a,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123405233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).