4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid

C32H38N6O5 — CID 170432616

About 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid

4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 170432616) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid
• PubChem CID: 170432616
• Molecular Formula: C32H38N6O5
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.29
• IUPAC Name: 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid
• SMILES: Cn1nc(-c2ccc(=O)[nH]c2OCc2ccccc2)c2ccc(N3CCN(CC4CCN(C(=O)O)CC4)[C@H](CO)C3)cc21
• InChI: InChI=1S/C32H38N6O5/c1-35-28-17-24(38-16-15-37(25(19-38)20-39)18-22-11-13-36(14-12-22)32(41)42)7-8-26(28)30(34-35)27-9-10-29(40)33-31(27)43-21-23-5-3-2-4-6-23/h2-10,17,22,25,39H,11-16,18-21H2,1H3,(H,33,40)(H,41,42)/t25-/m0/s1
• InChIKey: PQMNNBSJJDOSHK-VWLOTQADSA-N
• XLogP: 3.38
• TPSA: 127.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid (CID 170432616) is 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid is Cn1nc(-c2ccc(=O)[nH]c2OCc2ccccc2)c2ccc(N3CCN(CC4CCN(C(=O)O)CC4)[C@H](CO)C3)cc21.

What is the InChIKey of 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?

The InChIKey is PQMNNBSJJDOSHK-VWLOTQADSA-N. The full InChI is InChI=1S/C32H38N6O5/c1-35-28-17-24(38-16-15-37(25(19-38)20-39)18-22-11-13-36(14-12-22)32(41)42)7-8-26(28)30(34-35)27-9-10-29(40)33-31(27)43-21-23-5-3-2-4-6-23/h2-10,17,22,25,39H,11-16,18-21H2,1H3,(H,33,40)(H,41,42)/t25-/m0/s1.

What are the key properties of 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?

4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 586.69 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170432616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).