5-[(3S)-1-[[2-[3-(methylamino)oxetan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one

C31H37N5O3 — CID 174210452

About 5-[(3S)-1-[[2-[3-(methylamino)oxetan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one

5-[(3S)-1-[[2-[3-(methylamino)oxetan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 174210452) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 5-[(3S)-1-[[2-[3-(methylamino)oxetan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(3S)-1-[[2-[3-(methylamino)oxetan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one
• PubChem CID: 174210452
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: 5-[(3S)-1-[[2-[3-(methylamino)oxetan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one
• SMILES: CNC1(c2ccc3cc(CN4CC[C@H](Oc5ccc6c(c5)CN(C5CCCNC5)C6=O)C4)ccc3n2)COC1
• InChI: InChI=1S/C31H37N5O3/c1-32-31(19-38-20-31)29-9-5-22-13-21(4-8-28(22)34-29)16-35-12-10-26(18-35)39-25-6-7-27-23(14-25)17-36(30(27)37)24-3-2-11-33-15-24/h4-9,13-14,24,26,32-33H,2-3,10-12,15-20H2,1H3/t24?,26-/m0/s1
• InChIKey: QVMBQCCEARPVLJ-JKGBFCRXSA-N
• XLogP: 3.04
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(3S)-1-[[2-[3-(methylamino)oxetan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one (CID 174210452) is 5-[(3S)-1-[[2-[3-(methylamino)oxetan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one.

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

The canonical SMILES for 5-[(3S)-1-[[2-[3-(methylamino)oxetan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one is CNC1(c2ccc3cc(CN4CC[C@H](Oc5ccc6c(c5)CN(C5CCCNC5)C6=O)C4)ccc3n2)COC1.

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

The InChIKey is QVMBQCCEARPVLJ-JKGBFCRXSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-32-31(19-38-20-31)29-9-5-22-13-21(4-8-28(22)34-29)16-35-12-10-26(18-35)39-25-6-7-27-23(14-25)17-36(30(27)37)24-3-2-11-33-15-24/h4-9,13-14,24,26,32-33H,2-3,10-12,15-20H2,1H3/t24?,26-/m0/s1.

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

5-[(3S)-1-[[2-[3-(methylamino)oxetan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 527.67 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-[[2-[3-(methylamino)oxetan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 174210452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).