N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide

C24H25N3O9 — CID 58647399

About N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide

N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide (PubChem CID 58647399) has the molecular formula C24H25N3O9 and a molecular weight of 499.48 g/mol. Its IUPAC name is N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide
• PubChem CID: 58647399
• Molecular Formula: C24H25N3O9
• Molecular Weight: 499.48 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)N5CCOCC5)c4O)C[C@H]3C[C@H]2CC1=O
• InChI: InChI=1S/C24H25N3O9/c25-22(33)17-14(28)9-12-8-11-7-10-1-2-13(26-23(34)27-3-5-36-6-4-27)18(29)15(10)19(30)16(11)20(31)24(12,35)21(17)32/h1-2,11-12,29-30,32,35H,3-9H2,(H2,25,33)(H,26,34)/t11-,12-,24-/m0/s1
• InChIKey: LMPDRFDIWUYLDT-CTRJTCCGSA-N
• XLogP: 0.29
• TPSA: 199.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide (CID 58647399) is N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)N5CCOCC5)c4O)C[C@H]3C[C@H]2CC1=O.

What is the InChIKey of N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide?

The InChIKey is LMPDRFDIWUYLDT-CTRJTCCGSA-N. The full InChI is InChI=1S/C24H25N3O9/c25-22(33)17-14(28)9-12-8-11-7-10-1-2-13(26-23(34)27-3-5-36-6-4-27)18(29)15(10)19(30)16(11)20(31)24(12,35)21(17)32/h1-2,11-12,29-30,32,35H,3-9H2,(H2,25,33)(H,26,34)/t11-,12-,24-/m0/s1.

What are the key properties of N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide?

N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide has a molecular weight of 499.48 g/mol, XLogP of 0.29, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 58647399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).