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

C32H39N5O2 — CID 174211146

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

5-[(3S)-1-[[2-[(3S)-1-methylpyrrolidin-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 174211146) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 5-[(3S)-1-[[2-[(3S)-1-methylpyrrolidin-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-[(3S)-1-methylpyrrolidin-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one
• PubChem CID: 174211146
• Molecular Formula: C32H39N5O2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.31
• IUPAC Name: 5-[(3S)-1-[[2-[(3S)-1-methylpyrrolidin-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one
• SMILES: CN1CC[C@H](c2ccc3cc(CN4CC[C@H](Oc5ccc6c(c5)CN(C5CCCNC5)C6=O)C4)ccc3n2)C1
• InChI: InChI=1S/C32H39N5O2/c1-35-13-10-24(19-35)31-9-5-23-15-22(4-8-30(23)34-31)18-36-14-11-28(21-36)39-27-6-7-29-25(16-27)20-37(32(29)38)26-3-2-12-33-17-26/h4-9,15-16,24,26,28,33H,2-3,10-14,17-21H2,1H3/t24-,26?,28-/m0/s1
• InChIKey: YIQKDXWBJVHDRJ-NBTWKBOSSA-N
• XLogP: 4.01
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[[2-[(3S)-1-methylpyrrolidin-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-[(3S)-1-methylpyrrolidin-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one (CID 174211146) is 5-[(3S)-1-[[2-[(3S)-1-methylpyrrolidin-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-[(3S)-1-methylpyrrolidin-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-[(3S)-1-methylpyrrolidin-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one is CN1CC[C@H](c2ccc3cc(CN4CC[C@H](Oc5ccc6c(c5)CN(C5CCCNC5)C6=O)C4)ccc3n2)C1.

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

The InChIKey is YIQKDXWBJVHDRJ-NBTWKBOSSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-35-13-10-24(19-35)31-9-5-23-15-22(4-8-30(23)34-31)18-36-14-11-28(21-36)39-27-6-7-29-25(16-27)20-37(32(29)38)26-3-2-12-33-17-26/h4-9,15-16,24,26,28,33H,2-3,10-14,17-21H2,1H3/t24-,26?,28-/m0/s1.

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

5-[(3S)-1-[[2-[(3S)-1-methylpyrrolidin-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 525.70 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-[[2-[(3S)-1-methylpyrrolidin-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 174211146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).