6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one

C₅₄H₅₄Br₂Cl₄N₆O₄ — CID 91342402

About 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one

6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one (PubChem CID 91342402) has the molecular formula C₅₄H₅₄Br₂Cl₄N₆O₄ and a molecular weight of 1152.68 g/mol. Its IUPAC name is 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one
• PubChem CID: 91342402
• Molecular Formula: C₅₄H₅₄Br₂Cl₄N₆O₄
• Molecular Weight: 1152.68 g/mol
• Exact Mass: 1148.13
• IUPAC Name: 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one
• SMILES: CCCCC(=O)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1.O=C(CCCN1C(=O)c2cccnc2C1=O)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1
• InChI: InChI=1S/C30H27BrCl2N4O3.C24H27BrCl2N2O/c31-20-13-19-6-5-18-14-21(32)15-23(33)25(18)26(27(19)35-16-20)17-7-11-36(12-8-17)24(38)4-2-10-37-29(39)22-3-1-9-34-28(22)30(37)40;1-2-3-4-21(30)29-9-7-15(8-10-29)23-22-16(12-19(26)13-20(22)27)5-6-17-11-18(25)14-28-24(17)23/h1,3,9,13-17,26H,2,4-8,10-12H2;11-15,23H,2-10H2,1H3
• InChIKey: FOCIDWCQEJPXPA-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 116.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.68
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one?

The IUPAC name of 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one (CID 91342402) is 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one.

What is the SMILES notation for 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one?

The canonical SMILES for 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one is CCCCC(=O)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1.O=C(CCCN1C(=O)c2cccnc2C1=O)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1.

What is the InChIKey of 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one?

The InChIKey is FOCIDWCQEJPXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrCl2N4O3.C24H27BrCl2N2O/c31-20-13-19-6-5-18-14-21(32)15-23(33)25(18)26(27(19)35-16-20)17-7-11-36(12-8-17)24(38)4-2-10-37-29(39)22-3-1-9-34-28(22)30(37)40;1-2-3-4-21(30)29-9-7-15(8-10-29)23-22-16(12-19(26)13-20(22)27)5-6-17-11-18(25)14-28-24(17)23/h1,3,9,13-17,26H,2,4-8,10-12H2;11-15,23H,2-10H2,1H3.

What are the key properties of 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one?

6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one has a molecular weight of 1152.68 g/mol, XLogP of 12.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione;1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 91342402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91342402 — identifiers, structure, computed properties (public domain)

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