5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one

C31H38N6O3 — CID 174208111

About 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one

5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 174208111) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one
• PubChem CID: 174208111
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one
• SMILES: Cc1nc(N2CCOCC2)nc2ccc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCCNC4)C5=O)C3)cc12
• InChI: InChI=1S/C31H38N6O3/c1-21-28-15-22(4-7-29(28)34-31(33-21)36-11-13-39-14-12-36)18-35-10-8-26(20-35)40-25-5-6-27-23(16-25)19-37(30(27)38)24-3-2-9-32-17-24/h4-7,15-16,24,26,32H,2-3,8-14,17-20H2,1H3/t24?,26-/m0/s1
• InChIKey: FXVQAUBHLOTCFU-JKGBFCRXSA-N
• XLogP: 3.14
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one?

The IUPAC name of 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one (CID 174208111) is 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one.

What is the SMILES notation for 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one?

The canonical SMILES for 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one is Cc1nc(N2CCOCC2)nc2ccc(CN3CC[C@H](Oc4ccc5c(c4)CN(C4CCCNC4)C5=O)C3)cc12.

What is the InChIKey of 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one?

The InChIKey is FXVQAUBHLOTCFU-JKGBFCRXSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-21-28-15-22(4-7-29(28)34-31(33-21)36-11-13-39-14-12-36)18-35-10-8-26(20-35)40-25-5-6-27-23(16-25)19-37(30(27)38)24-3-2-9-32-17-24/h4-7,15-16,24,26,32H,2-3,8-14,17-20H2,1H3/t24?,26-/m0/s1.

What are the key properties of 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one?

5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 542.68 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-[(4-methyl-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 174208111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).