3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide

C30H36N4O4 — CID 122177993

About 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide (PubChem CID 122177993) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide
• PubChem CID: 122177993
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide
• SMILES: COC[C@H](C)Oc1cc(C#Cc2cccc(OCCN3CCCCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C30H36N4O4/c1-23(22-36-3)38-28-20-25(18-26(21-28)30(35)31-29-12-15-33(2)32-29)11-10-24-8-7-9-27(19-24)37-17-16-34-13-5-4-6-14-34/h7-9,12,15,18-21,23H,4-6,13-14,16-17,22H2,1-3H3,(H,31,32,35)/t23-/m0/s1
• InChIKey: CNLSRXPEUCFZDV-QHCPKHFHSA-N
• XLogP: 4.35
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide?

The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide (CID 122177993) is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide.

What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide?

The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide is COC[C@H](C)Oc1cc(C#Cc2cccc(OCCN3CCCCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide?

The InChIKey is CNLSRXPEUCFZDV-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-23(22-36-3)38-28-20-25(18-26(21-28)30(35)31-29-12-15-33(2)32-29)11-10-24-8-7-9-27(19-24)37-17-16-34-13-5-4-6-14-34/h7-9,12,15,18-21,23H,4-6,13-14,16-17,22H2,1-3H3,(H,31,32,35)/t23-/m0/s1.

What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide?

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide has a molecular weight of 516.64 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]benzamide is sourced from PubChem (CID 122177993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).