N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C26H29ClN2O8 — CID 134929177

About N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 134929177) has the molecular formula C26H29ClN2O8 and a molecular weight of 532.98 g/mol. Its IUPAC name is N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 134929177
• Molecular Formula: C26H29ClN2O8
• Molecular Weight: 532.98 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(=O)NC(C)(C)C)=C(O)C2(O)C(=O)C3=C(CC12)C(C)(OO)c1c(Cl)cccc1C3=O
• InChI: InChI=1S/C26H29ClN2O8/c1-24(2,3)28-23(34)16-20(31)18(29(5)6)13-10-12-15(21(32)26(13,35)22(16)33)19(30)11-8-7-9-14(27)17(11)25(12,4)37-36/h7-9,13,18,33,35-36H,10H2,1-6H3,(H,28,34)
• InChIKey: CUUCZSAMBIQTGA-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 153.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.98
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 134929177) is N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is CN(C)C1C(=O)C(C(=O)NC(C)(C)C)=C(O)C2(O)C(=O)C3=C(CC12)C(C)(OO)c1c(Cl)cccc1C3=O.

What is the InChIKey of N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is CUUCZSAMBIQTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O8/c1-24(2,3)28-23(34)16-20(31)18(29(5)6)13-10-12-15(21(32)26(13,35)22(16)33)19(30)11-8-7-9-14(27)17(11)25(12,4)37-36/h7-9,13,18,33,35-36H,10H2,1-6H3,(H,28,34).

What are the key properties of N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 532.98 g/mol, XLogP of 2.10, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-7-chloro-4-(dimethylamino)-6-hydroperoxy-1,12a-dihydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 134929177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).