3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole

C32H37N7O — CID 68937331

About 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole

3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole (PubChem CID 68937331) has the molecular formula C32H37N7O and a molecular weight of 535.70 g/mol. Its IUPAC name is 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole.

Molecular Properties

• Compound Name: 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole
• PubChem CID: 68937331
• Molecular Formula: C32H37N7O
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.31
• IUPAC Name: 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole
• SMILES: C[C@H]1CCCCN1CCOc1ccc2cc(-c3n[nH]c4ccc(C5=NC(CN6CCCC6)N=N5)cc34)ccc2c1
• InChI: InChI=1S/C32H37N7O/c1-22-6-2-3-15-39(22)16-17-40-27-11-9-23-18-25(8-7-24(23)19-27)31-28-20-26(10-12-29(28)34-36-31)32-33-30(35-37-32)21-38-13-4-5-14-38/h7-12,18-20,22,30H,2-6,13-17,21H2,1H3,(H,34,36)/t22-,30?/m0/s1
• InChIKey: OZIMYXVMPFQGDO-VUUJKMBOSA-N
• XLogP: 6.27
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole?

The IUPAC name of 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole (CID 68937331) is 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole.

What is the SMILES notation for 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole?

The canonical SMILES for 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole is C[C@H]1CCCCN1CCOc1ccc2cc(-c3n[nH]c4ccc(C5=NC(CN6CCCC6)N=N5)cc34)ccc2c1.

What is the InChIKey of 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole?

The InChIKey is OZIMYXVMPFQGDO-VUUJKMBOSA-N. The full InChI is InChI=1S/C32H37N7O/c1-22-6-2-3-15-39(22)16-17-40-27-11-9-23-18-25(8-7-24(23)19-27)31-28-20-26(10-12-29(28)34-36-31)32-33-30(35-37-32)21-38-13-4-5-14-38/h7-12,18-20,22,30H,2-6,13-17,21H2,1H3,(H,34,36)/t22-,30?/m0/s1.

What are the key properties of 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole?

3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole has a molecular weight of 535.70 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]naphthalen-2-yl]-5-[3-(pyrrolidin-1-ylmethyl)-3H-1,2,4-triazol-5-yl]-1H-indazole is sourced from PubChem (CID 68937331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).