(2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone

C28H36N4O — CID 59890847

About (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone

(2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 59890847) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 59890847
• Molecular Formula: C28H36N4O
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.29
• IUPAC Name: (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
• SMILES: [C-]#[N+]c1ccc([C@H](C)N2CCN(C3CCN(C(=O)c4c(C)cccc4C)CC3)C[C@@H]2C)cc1
• InChI: InChI=1S/C28H36N4O/c1-20-7-6-8-21(2)27(20)28(33)30-15-13-26(14-16-30)31-17-18-32(22(3)19-31)23(4)24-9-11-25(29-5)12-10-24/h6-12,22-23,26H,13-19H2,1-4H3/t22-,23-/m0/s1
• InChIKey: DDVIELXWBXVNMG-GOTSBHOMSA-N
• XLogP: 5.23
• TPSA: 31.15 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone (CID 59890847) is (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone is [C-]#[N+]c1ccc([C@H](C)N2CCN(C3CCN(C(=O)c4c(C)cccc4C)CC3)C[C@@H]2C)cc1.

What is the InChIKey of (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is DDVIELXWBXVNMG-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H36N4O/c1-20-7-6-8-21(2)27(20)28(33)30-15-13-26(14-16-30)31-17-18-32(22(3)19-31)23(4)24-9-11-25(29-5)12-10-24/h6-12,22-23,26H,13-19H2,1-4H3/t22-,23-/m0/s1.

What are the key properties of (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?

(2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 444.62 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59890847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).