(4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H27N3O8 — CID 177229333

About (4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229333) has the molecular formula C25H27N3O8 and a molecular weight of 497.50 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229333
• Molecular Formula: C25H27N3O8
• Molecular Weight: 497.50 g/mol
• Exact Mass: 497.18
• IUPAC Name: (4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)N1CCN([C@H]2C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C4=C(O)c5c(O)cccc5C[C@H]4C[C@@H]23)CC1
• InChI: InChI=1S/C25H27N3O8/c1-11(29)27-5-7-28(8-6-27)19-14-10-13-9-12-3-2-4-15(30)16(12)20(31)17(13)22(33)25(14,36)23(34)18(21(19)32)24(26)35/h2-4,13-14,19,30-31,34,36H,5-10H2,1H3,(H2,26,35)/t13-,14-,19+,25-/m0/s1
• InChIKey: XZBQVQGKUDZNPT-FEQXVNCYSA-N
• XLogP: -0.43
• TPSA: 181.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.50
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229333) is (4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)N1CCN([C@H]2C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C4=C(O)c5c(O)cccc5C[C@H]4C[C@@H]23)CC1.

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

The InChIKey is XZBQVQGKUDZNPT-FEQXVNCYSA-N. The full InChI is InChI=1S/C25H27N3O8/c1-11(29)27-5-7-28(8-6-27)19-14-10-13-9-12-3-2-4-15(30)16(12)20(31)17(13)22(33)25(14,36)23(34)18(21(19)32)24(26)35/h2-4,13-14,19,30-31,34,36H,5-10H2,1H3,(H2,26,35)/t13-,14-,19+,25-/m0/s1.

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

(4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 497.50 g/mol, XLogP of -0.43, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-4-(4-acetylpiperazin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).