2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one

C27H36N4O2 — CID 170162528

About 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one

2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 170162528) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one
• PubChem CID: 170162528
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one
• SMILES: CC(C)Oc1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCCNC3)C4=O)CC2)n1
• InChI: InChI=1S/C27H36N4O2/c1-19(2)33-26-7-3-5-23(29-26)18-30-13-10-20(11-14-30)21-8-9-25-22(15-21)17-31(27(25)32)24-6-4-12-28-16-24/h3,5,7-9,15,19-20,24,28H,4,6,10-14,16-18H2,1-2H3
• InChIKey: IQQRHJOIHPCZQP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one?

The IUPAC name of 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one (CID 170162528) is 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one.

What is the SMILES notation for 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one?

The canonical SMILES for 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one is CC(C)Oc1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCCNC3)C4=O)CC2)n1.

What is the InChIKey of 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one?

The InChIKey is IQQRHJOIHPCZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-19(2)33-26-7-3-5-23(29-26)18-30-13-10-20(11-14-30)21-8-9-25-22(15-21)17-31(27(25)32)24-6-4-12-28-16-24/h3,5,7-9,15,19-20,24,28H,4,6,10-14,16-18H2,1-2H3.

What are the key properties of 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one?

2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 448.61 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 170162528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).