3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H40N6O5 — CID 174197534

About 3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174197534) has the molecular formula C34H40N6O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is 3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174197534
• Molecular Formula: C34H40N6O5
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.31
• IUPAC Name: 3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@]1(CCCNc2ncc3cc(CN4CC[C@H](Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)ccc3n2)CCOC1
• InChI: InChI=1S/C34H40N6O5/c1-34(11-14-44-21-34)10-2-12-35-33-36-17-23-15-22(3-6-28(23)37-33)18-39-13-9-26(20-39)45-25-4-5-27-24(16-25)19-40(32(27)43)29-7-8-30(41)38-31(29)42/h3-6,15-17,26,29H,2,7-14,18-21H2,1H3,(H,35,36,37)(H,38,41,42)/t26-,29?,34+/m0/s1
• InChIKey: RDEOBXFMYIANRG-JVGLNZDTSA-N
• XLogP: 3.66
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174197534) is 3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-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-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@]1(CCCNc2ncc3cc(CN4CC[C@H](Oc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)ccc3n2)CCOC1.

What is the InChIKey of 3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RDEOBXFMYIANRG-JVGLNZDTSA-N. The full InChI is InChI=1S/C34H40N6O5/c1-34(11-14-44-21-34)10-2-12-35-33-36-17-23-15-22(3-6-28(23)37-33)18-39-13-9-26(20-39)45-25-4-5-27-24(16-25)19-40(32(27)43)29-7-8-30(41)38-31(29)42/h3-6,15-17,26,29H,2,7-14,18-21H2,1H3,(H,35,36,37)(H,38,41,42)/t26-,29?,34+/m0/s1.

What are the key properties of 3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 612.73 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3S)-1-[[2-[3-[(3R)-3-methyloxolan-3-yl]propylamino]quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174197534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).