[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone

C29H36N8O2 — CID 158889475

About [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone

[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone (PubChem CID 158889475) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone
• PubChem CID: 158889475
• Molecular Formula: C29H36N8O2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.30
• IUPAC Name: [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone
• SMILES: C#Cc1ccccc1N1CCC(Nc2cc(C(=O)N3CCN(c4nnnn4C)[C@H](CO)C3)c(C)cc2C)CC1
• InChI: InChI=1S/C29H36N8O2/c1-5-22-8-6-7-9-27(22)35-12-10-23(11-13-35)30-26-17-25(20(2)16-21(26)3)28(39)36-14-15-37(24(18-36)19-38)29-31-32-33-34(29)4/h1,6-9,16-17,23-24,30,38H,10-15,18-19H2,2-4H3/t24-/m0/s1
• InChIKey: JJLAHXUNTGGRPJ-DEOSSOPVSA-N
• XLogP: 2.21
• TPSA: 102.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone?

The IUPAC name of [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone (CID 158889475) is [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone?

The canonical SMILES for [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone is C#Cc1ccccc1N1CCC(Nc2cc(C(=O)N3CCN(c4nnnn4C)[C@H](CO)C3)c(C)cc2C)CC1.

What is the InChIKey of [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone?

The InChIKey is JJLAHXUNTGGRPJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-5-22-8-6-7-9-27(22)35-12-10-23(11-13-35)30-26-17-25(20(2)16-21(26)3)28(39)36-14-15-37(24(18-36)19-38)29-31-32-33-34(29)4/h1,6-9,16-17,23-24,30,38H,10-15,18-19H2,2-4H3/t24-/m0/s1.

What are the key properties of [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone?

[5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 528.66 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[1-(2-ethynylphenyl)piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-(1-methyltetrazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 158889475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).