[6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone

C27H35N5O4 — CID 136636106

About [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone

[6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 136636106) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

• Compound Name: [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
• PubChem CID: 136636106
• Molecular Formula: C27H35N5O4
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.27
• IUPAC Name: [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
• SMILES: CC(C)OCc1[nH]nc2cc(O)c(C(=O)N3Cc4ccc(OCCN5CCN(C)CC5)cc4C3)cc12
• InChI: InChI=1S/C27H35N5O4/c1-18(2)36-17-25-22-13-23(26(33)14-24(22)28-29-25)27(34)32-15-19-4-5-21(12-20(19)16-32)35-11-10-31-8-6-30(3)7-9-31/h4-5,12-14,18,33H,6-11,15-17H2,1-3H3,(H,28,29)
• InChIKey: CFGJLVWXKUKSKX-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 94.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?

The IUPAC name of [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone (CID 136636106) is [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone.

What is the SMILES notation for [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?

The canonical SMILES for [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone is CC(C)OCc1[nH]nc2cc(O)c(C(=O)N3Cc4ccc(OCCN5CCN(C)CC5)cc4C3)cc12.

What is the InChIKey of [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?

The InChIKey is CFGJLVWXKUKSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-18(2)36-17-25-22-13-23(26(33)14-24(22)28-29-25)27(34)32-15-19-4-5-21(12-20(19)16-32)35-11-10-31-8-6-30(3)7-9-31/h4-5,12-14,18,33H,6-11,15-17H2,1-3H3,(H,28,29).

What are the key properties of [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?

[6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 493.61 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 136636106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).