(2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile

C31H38ClN3O3 — CID 166701170

About (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile

(2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile (PubChem CID 166701170) has the molecular formula C31H38ClN3O3 and a molecular weight of 536.12 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile.

Molecular Properties

• Compound Name: (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile
• PubChem CID: 166701170
• Molecular Formula: C31H38ClN3O3
• Molecular Weight: 536.12 g/mol
• Exact Mass: 535.26
• IUPAC Name: (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile
• SMILES: CCN(CCCCCCc1cccc2c1CN(C(C=O)CCC=O)C2=O)CC[C@H](C#N)c1cccc(Cl)c1
• InChI: InChI=1S/C31H38ClN3O3/c1-2-34(18-16-26(21-33)25-12-7-13-27(32)20-25)17-6-4-3-5-10-24-11-8-15-29-30(24)22-35(31(29)38)28(23-37)14-9-19-36/h7-8,11-13,15,19-20,23,26,28H,2-6,9-10,14,16-18,22H2,1H3/t26-,28?/m1/s1
• InChIKey: BJFXTDPTGIZLGX-HSLSYKTRSA-N
• XLogP: 5.96
• TPSA: 81.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.12
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile?

The IUPAC name of (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile (CID 166701170) is (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile.

What is the SMILES notation for (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile?

The canonical SMILES for (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile is CCN(CCCCCCc1cccc2c1CN(C(C=O)CCC=O)C2=O)CC[C@H](C#N)c1cccc(Cl)c1.

What is the InChIKey of (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile?

The InChIKey is BJFXTDPTGIZLGX-HSLSYKTRSA-N. The full InChI is InChI=1S/C31H38ClN3O3/c1-2-34(18-16-26(21-33)25-12-7-13-27(32)20-25)17-6-4-3-5-10-24-11-8-15-29-30(24)22-35(31(29)38)28(23-37)14-9-19-36/h7-8,11-13,15,19-20,23,26,28H,2-6,9-10,14,16-18,22H2,1H3/t26-,28?/m1/s1.

What are the key properties of (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile?

(2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile has a molecular weight of 536.12 g/mol, XLogP of 5.96, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile is sourced from PubChem (CID 166701170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).