6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid

C28H33ClN2O8 — CID 162338347

About 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid

6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 162338347) has the molecular formula C28H33ClN2O8 and a molecular weight of 561.03 g/mol. Its IUPAC name is 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 162338347
• Molecular Formula: C28H33ClN2O8
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.19
• IUPAC Name: 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: O=C(CCCCNCCc1ccccc1Cl)c1cc2c3c(c1)CC(=O)N3CCC2.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C24H27ClN2O2.C4H6O6/c25-21-8-2-1-6-17(21)10-12-26-11-4-3-9-22(28)19-14-18-7-5-13-27-23(29)16-20(15-19)24(18)27;5-1(3(7)8)2(6)4(9)10/h1-2,6,8,14-15,26H,3-5,7,9-13,16H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: FHOKZDOJBHJDQL-LREBCSMRSA-N
• XLogP: 2.24
• TPSA: 164.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 162338347) is 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid is O=C(CCCCNCCc1ccccc1Cl)c1cc2c3c(c1)CC(=O)N3CCC2.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is FHOKZDOJBHJDQL-LREBCSMRSA-N. The full InChI is InChI=1S/C24H27ClN2O2.C4H6O6/c25-21-8-2-1-6-17(21)10-12-26-11-4-3-9-22(28)19-14-18-7-5-13-27-23(29)16-20(15-19)24(18)27;5-1(3(7)8)2(6)4(9)10/h1-2,6,8,14-15,26H,3-5,7,9-13,16H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

What are the key properties of 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid?

6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 561.03 g/mol, XLogP of 2.24, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 162338347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).