(4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate

C28H26BrN3O8 — CID 138512165

About (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate

(4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate (PubChem CID 138512165) has the molecular formula C28H26BrN3O8 and a molecular weight of 612.43 g/mol. Its IUPAC name is (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate
• PubChem CID: 138512165
• Molecular Formula: C28H26BrN3O8
• Molecular Weight: 612.43 g/mol
• Exact Mass: 611.09
• IUPAC Name: (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate
• SMILES: CN(C)c1cc(NC(=O)Oc2ccc(Br)cc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3C(=O)C1=C2O
• InChI: InChI=1S/C28H26BrN3O8/c1-32(2)17-10-16(31-28(39)40-14-5-3-13(29)4-6-14)23(34)21-15(17)8-11-7-12-9-18(33)22(27(30)38)26(37)20(12)24(35)19(11)25(21)36/h3-6,10-12,20,34,36-37H,7-9H2,1-2H3,(H2,30,38)(H,31,39)
• InChIKey: OQNMXUKPYYMQLL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 179.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.43
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate?

The IUPAC name of (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate (CID 138512165) is (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate.

What is the SMILES notation for (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate?

The canonical SMILES for (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate is CN(C)c1cc(NC(=O)Oc2ccc(Br)cc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)C3C(=O)C1=C2O.

What is the InChIKey of (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate?

The InChIKey is OQNMXUKPYYMQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O8/c1-32(2)17-10-16(31-28(39)40-14-5-3-13(29)4-6-14)23(34)21-15(17)8-11-7-12-9-18(33)22(27(30)38)26(37)20(12)24(35)19(11)25(21)36/h3-6,10-12,20,34,36-37H,7-9H2,1-2H3,(H2,30,38)(H,31,39).

What are the key properties of (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate?

(4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate has a molecular weight of 612.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromophenyl) N-[9-carbamoyl-4-(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamate is sourced from PubChem (CID 138512165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).