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

C26H29N3O8 — CID 58648096

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

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58648096) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58648096
• Molecular Formula: C26H29N3O8
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.20
• IUPAC Name: (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN1CCN(CC(=O)c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)CC1
• InChI: InChI=1S/C26H29N3O8/c1-28-4-6-29(7-5-28)11-18(32)14-2-3-16(30)20-15(14)9-12-8-13-10-17(31)21(25(27)36)24(35)26(13,37)23(34)19(12)22(20)33/h2-3,12-13,30,33,35,37H,4-11H2,1H3,(H2,27,36)/t12-,13+,26+/m1/s1
• InChIKey: KDDAHJFWASUABC-ZCDIYMNCSA-N
• XLogP: -0.15
• TPSA: 181.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	-0.15
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 (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58648096) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN1CCN(CC(=O)c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)CC1.

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

The InChIKey is KDDAHJFWASUABC-ZCDIYMNCSA-N. The full InChI is InChI=1S/C26H29N3O8/c1-28-4-6-29(7-5-28)11-18(32)14-2-3-16(30)20-15(14)9-12-8-13-10-17(31)21(25(27)36)24(35)26(13,37)23(34)19(12)22(20)33/h2-3,12-13,30,33,35,37H,4-11H2,1H3,(H2,27,36)/t12-,13+,26+/m1/s1.

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

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of -0.15, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58648096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).