3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H34N4O5 — CID 170708472

About 3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170708472) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170708472
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: 3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COC(C)(C)c1ccc2cc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)ncc2c1
• InChI: InChI=1S/C31H34N4O5/c1-31(2,39-3)22-5-4-19-13-23(32-15-20(19)12-22)17-34-11-10-25(18-34)40-24-6-7-26-21(14-24)16-35(30(26)38)27-8-9-28(36)33-29(27)37/h4-7,12-15,25,27H,8-11,16-18H2,1-3H3,(H,33,36,37)/t25-,27?/m0/s1
• InChIKey: LEOQPPFEWYUBDP-PVCWFJFTSA-N
• XLogP: 3.53
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.53
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-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170708472) is 3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC(C)(C)c1ccc2cc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)ncc2c1.

What is the InChIKey of 3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LEOQPPFEWYUBDP-PVCWFJFTSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-31(2,39-3)22-5-4-19-13-23(32-15-20(19)12-22)17-34-11-10-25(18-34)40-24-6-7-26-21(14-24)16-35(30(26)38)27-8-9-28(36)33-29(27)37/h4-7,12-15,25,27H,8-11,16-18H2,1-3H3,(H,33,36,37)/t25-,27?/m0/s1.

What are the key properties of 3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 542.64 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170708472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).