3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H33N5O4 — CID 174277801

About 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174277801) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174277801
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COCC1(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CCN(Cc2cccc3c2cnn3C)CC1
• InChI: InChI=1S/C29H33N5O4/c1-32-24-5-3-4-19(23(24)15-30-32)16-33-12-10-29(11-13-33,18-38-2)21-6-7-22-20(14-21)17-34(28(22)37)25-8-9-26(35)31-27(25)36/h3-7,14-15,25H,8-13,16-18H2,1-2H3,(H,31,35,36)
• InChIKey: XKGHLXHDZGWJMN-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174277801) is 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COCC1(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CCN(Cc2cccc3c2cnn3C)CC1.

What is the InChIKey of 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XKGHLXHDZGWJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-32-24-5-3-4-19(23(24)15-30-32)16-33-12-10-29(11-13-33,18-38-2)21-6-7-22-20(14-21)17-34(28(22)37)25-8-9-26(35)31-27(25)36/h3-7,14-15,25H,8-13,16-18H2,1-2H3,(H,31,35,36).

What are the key properties of 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 515.61 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(methoxymethyl)-1-[(1-methylindazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174277801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).