(E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile

C34H38N6O2 — CID 155322595

About (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile

(E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile (PubChem CID 155322595) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile.

Molecular Properties

• Compound Name: (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile
• PubChem CID: 155322595
• Molecular Formula: C34H38N6O2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.31
• IUPAC Name: (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile
• SMILES: C#C/C=C(C(\C#N)=C/C)/N1CCC(Nc2cc(C(=O)N3CCN(c4cccc5c4NC(=O)C5)CC3)c(C)cc2C)CC1
• InChI: InChI=1S/C34H38N6O2/c1-5-8-30(25(6-2)22-35)38-13-11-27(12-14-38)36-29-21-28(23(3)19-24(29)4)34(42)40-17-15-39(16-18-40)31-10-7-9-26-20-32(41)37-33(26)31/h1,6-10,19,21,27,36H,11-18,20H2,2-4H3,(H,37,41)/b25-6-,30-8+
• InChIKey: MDKDZURFIZCRSY-LSDIVJLFSA-N
• XLogP: 4.62
• TPSA: 91.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile?

The IUPAC name of (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile (CID 155322595) is (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile.

What is the SMILES notation for (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile?

The canonical SMILES for (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile is C#C/C=C(C(\C#N)=C/C)/N1CCC(Nc2cc(C(=O)N3CCN(c4cccc5c4NC(=O)C5)CC3)c(C)cc2C)CC1.

What is the InChIKey of (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile?

The InChIKey is MDKDZURFIZCRSY-LSDIVJLFSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-5-8-30(25(6-2)22-35)38-13-11-27(12-14-38)36-29-21-28(23(3)19-24(29)4)34(42)40-17-15-39(16-18-40)31-10-7-9-26-20-32(41)37-33(26)31/h1,6-10,19,21,27,36H,11-18,20H2,2-4H3,(H,37,41)/b25-6-,30-8+.

What are the key properties of (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile?

(E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile has a molecular weight of 562.72 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2E)-3-[4-[2,4-dimethyl-5-[4-(2-oxo-1,3-dihydroindol-7-yl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-2-ethylidenehex-3-en-5-ynenitrile is sourced from PubChem (CID 155322595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).