(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H32N4O7 — CID 54711846

About (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54711846) has the molecular formula C26H32N4O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54711846
• Molecular Formula: C26H32N4O7
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN1CCN(c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)CC1
• InChI: InChI=1S/C26H32N4O7/c1-28(2)20-14-11-12-10-13-15(30-8-6-29(3)7-9-30)4-5-16(31)18(13)21(32)17(12)23(34)26(14,37)24(35)19(22(20)33)25(27)36/h4-5,12,14,20,31-32,35,37H,6-11H2,1-3H3,(H2,27,36)/t12?,14?,20-,26-/m0/s1
• InChIKey: YXWHHIMMTJEZFD-ZMZBARIPSA-N
• XLogP: -0.28
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54711846) is (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN1CCN(c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)CC1.

What is the InChIKey of (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is YXWHHIMMTJEZFD-ZMZBARIPSA-N. The full InChI is InChI=1S/C26H32N4O7/c1-28(2)20-14-11-12-10-13-15(30-8-6-29(3)7-9-30)4-5-16(31)18(13)21(32)17(12)23(34)26(14,37)24(35)19(22(20)33)25(27)36/h4-5,12,14,20,31-32,35,37H,6-11H2,1-3H3,(H2,27,36)/t12?,14?,20-,26-/m0/s1.

What are the key properties of (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 512.56 g/mol, XLogP of -0.28, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methylpiperazin-1-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54711846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).