2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone

C34H39N5O5 — CID 158028915

About 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone

2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone (PubChem CID 158028915) has the molecular formula C34H39N5O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone
• PubChem CID: 158028915
• Molecular Formula: C34H39N5O5
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.30
• IUPAC Name: 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c(CO)cc23)cn1)c1cc(N2CCCCC2)ccn1
• InChI: InChI=1S/C34H39N5O5/c40-24-25-19-29-30(22-34(25)43-16-4-11-38-14-17-42-18-15-38)35-10-8-33(29)44-28-6-5-26(37-23-28)20-32(41)31-21-27(7-9-36-31)39-12-2-1-3-13-39/h5-10,19,21-23,40H,1-4,11-18,20,24H2
• InChIKey: NYVJHVOINSSXMQ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 110.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone?

The IUPAC name of 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone (CID 158028915) is 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone.

What is the SMILES notation for 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone?

The canonical SMILES for 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone is O=C(Cc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c(CO)cc23)cn1)c1cc(N2CCCCC2)ccn1.

What is the InChIKey of 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone?

The InChIKey is NYVJHVOINSSXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5/c40-24-25-19-29-30(22-34(25)43-16-4-11-38-14-17-42-18-15-38)35-10-8-33(29)44-28-6-5-26(37-23-28)20-32(41)31-21-27(7-9-36-31)39-12-2-1-3-13-39/h5-10,19,21-23,40H,1-4,11-18,20,24H2.

What are the key properties of 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone?

2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone has a molecular weight of 597.72 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-(hydroxymethyl)-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-piperidin-1-yl-2-pyridinyl)ethanone is sourced from PubChem (CID 158028915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).