[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone

C27H35N5O3 — CID 140554838

About [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone

[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone (PubChem CID 140554838) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone.

Molecular Properties

• Compound Name: [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone
• PubChem CID: 140554838
• Molecular Formula: C27H35N5O3
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.27
• IUPAC Name: [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone
• SMILES: CCN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc3c(CN4CCCCC4)n[nH]c3cc1O)C2
• InChI: InChI=1S/C27H35N5O3/c1-3-30(2)11-12-35-21-8-7-19-16-32(17-20(19)13-21)27(34)23-14-22-24(15-26(23)33)28-29-25(22)18-31-9-5-4-6-10-31/h7-8,13-15,33H,3-6,9-12,16-18H2,1-2H3,(H,28,29)
• InChIKey: CYJRJKXTOMNLEQ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 84.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone?

The IUPAC name of [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone (CID 140554838) is [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone.

What is the SMILES notation for [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone?

The canonical SMILES for [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone is CCN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc3c(CN4CCCCC4)n[nH]c3cc1O)C2.

What is the InChIKey of [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone?

The InChIKey is CYJRJKXTOMNLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-3-30(2)11-12-35-21-8-7-19-16-32(17-20(19)13-21)27(34)23-14-22-24(15-26(23)33)28-29-25(22)18-31-9-5-4-6-10-31/h7-8,13-15,33H,3-6,9-12,16-18H2,1-2H3,(H,28,29).

What are the key properties of [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone?

[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone has a molecular weight of 477.61 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone is sourced from PubChem (CID 140554838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).