(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H32N4O6 — CID 154474662

About (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 154474662) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 154474662
• Molecular Formula: C25H32N4O6
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.23
• IUPAC Name: (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: [H]/N=C1\C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(CC)c(O)c4C(O)=C3C(=O)[C@]12O
• InChI: InChI=1S/C25H32N4O6/c1-6-10-9-14(28(2)3)12-7-11-8-13-18(29(4)5)21(32)17(24(27)34)22(26)25(13,35)23(33)15(11)20(31)16(12)19(10)30/h9,11,13,18,26,30-32,35H,6-8H2,1-5H3,(H2,27,34)/b26-22+/t11-,13-,18+,25+/m0/s1
• InChIKey: WALIXXXKAGNVND-CMFUJUSTSA-N
• XLogP: 1.04
• TPSA: 171.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 154474662) is (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(CC)c(O)c4C(O)=C3C(=O)[C@]12O.

What is the InChIKey of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is WALIXXXKAGNVND-CMFUJUSTSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-6-10-9-14(28(2)3)12-7-11-8-13-18(29(4)5)21(32)17(24(27)34)22(26)25(13,35)23(33)15(11)20(31)16(12)19(10)30/h9,11,13,18,26,30-32,35H,6-8H2,1-5H3,(H2,27,34)/b26-22+/t11-,13-,18+,25+/m0/s1.

What are the key properties of (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 484.55 g/mol, XLogP of 1.04, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 154474662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).