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

C26H29ClN2O6 — CID 134883129

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

N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 134883129) has the molecular formula C26H29ClN2O6 and a molecular weight of 500.98 g/mol. Its IUPAC name is N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 134883129
• Molecular Formula: C26H29ClN2O6
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• SMILES: Cc1c2c(c(O)c3cccc(Cl)c13)C(=O)C1(O)C(O)=C(C(=O)NC(C)(C)C)C(=O)C(N(C)C)C1C2
• InChI: InChI=1S/C26H29ClN2O6/c1-11-13-10-14-19(29(5)6)21(31)18(24(34)28-25(2,3)4)23(33)26(14,35)22(32)17(13)20(30)12-8-7-9-15(27)16(11)12/h7-9,14,19,30,33,35H,10H2,1-6H3,(H,28,34)
• InChIKey: RKABJKIGFNBKBH-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 134883129) is N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is Cc1c2c(c(O)c3cccc(Cl)c13)C(=O)C1(O)C(O)=C(C(=O)NC(C)(C)C)C(=O)C(N(C)C)C1C2.

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

The InChIKey is RKABJKIGFNBKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O6/c1-11-13-10-14-19(29(5)6)21(31)18(24(34)28-25(2,3)4)23(33)26(14,35)22(32)17(13)20(30)12-8-7-9-15(27)16(11)12/h7-9,14,19,30,33,35H,10H2,1-6H3,(H,28,34).

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

N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 500.98 g/mol, XLogP of 2.83, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-7-chloro-4-(dimethylamino)-1,11,12a-trihydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 134883129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).