(4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C25H32N4O8 — CID 59046872

About (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 59046872) has the molecular formula C25H32N4O8 and a molecular weight of 516.55 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 59046872
• Molecular Formula: C25H32N4O8
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.22
• IUPAC Name: (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CN(C)CC(=O)Nc1ccc(O)c2c1CC1CC3[C@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C25H32N4O8/c1-28(2)9-15(31)27-13-5-6-14(30)17-11(13)7-10-8-12-19(29(3)4)21(33)18(24(26)36)23(35)25(12,37)22(34)16(10)20(17)32/h5-6,10,12,18-19,21,30,32-33,37H,7-9H2,1-4H3,(H2,26,36)(H,27,31)/t10?,12?,18?,19-,21?,25-/m0/s1
• InChIKey: NQCBJQBPZHXGOY-ACSGKNRASA-N
• XLogP: -1.37
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 59046872) is (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CN(C)CC(=O)Nc1ccc(O)c2c1CC1CC3[C@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is NQCBJQBPZHXGOY-ACSGKNRASA-N. The full InChI is InChI=1S/C25H32N4O8/c1-28(2)9-15(31)27-13-5-6-14(30)17-11(13)7-10-8-12-19(29(3)4)21(33)18(24(26)36)23(35)25(12,37)22(34)16(10)20(17)32/h5-6,10,12,18-19,21,30,32-33,37H,7-9H2,1-4H3,(H2,26,36)(H,27,31)/t10?,12?,18?,19-,21?,25-/m0/s1.

What are the key properties of (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 516.55 g/mol, XLogP of -1.37, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4-(dimethylamino)-7-[[2-(dimethylamino)acetyl]amino]-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 59046872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).