(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C24H27N5O6 — CID 91005819

About (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 91005819) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 91005819
• Molecular Formula: C24H27N5O6
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.20
• IUPAC Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• SMILES: CCc1ccc(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(C#N)C(=O)C1C2=O
• InChI: InChI=1S/C24H27N5O6/c1-4-10-5-6-12(30)13-11(10)7-22(27)8-24(28)18(29(2)3)17(32)14(21(26)35)19(33)23(24,9-25)20(34)15(22)16(13)31/h5-6,14-15,18,30H,4,7-8,27-28H2,1-3H3,(H2,26,35)/t14?,15?,18-,22-,23+,24-/m1/s1
• InChIKey: ZOLOVKIOJSZLLM-VWKQJVLTSA-N
• XLogP: -1.63
• TPSA: 210.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 91005819) is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is CCc1ccc(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(C#N)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The InChIKey is ZOLOVKIOJSZLLM-VWKQJVLTSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-4-10-5-6-12(30)13-11(10)7-22(27)8-24(28)18(29(2)3)17(32)14(21(26)35)19(33)23(24,9-25)20(34)15(22)16(13)31/h5-6,14-15,18,30H,4,7-8,27-28H2,1-3H3,(H2,26,35)/t14?,15?,18-,22-,23+,24-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 481.51 g/mol, XLogP of -1.63, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91005819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).