1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one

C32H39N5O3 — CID 66959961

About 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one

1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one (PubChem CID 66959961) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one.

Molecular Properties

• Compound Name: 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one
• PubChem CID: 66959961
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one
• SMILES: Cn1c(=O)ccc2cc(OCCCN(CCN3CCC(OCc4cccnc4)CC3)Cc3ccncc3)ccc21
• InChI: InChI=1S/C32H39N5O3/c1-35-31-7-6-30(22-28(31)5-8-32(35)38)39-21-3-16-37(24-26-9-14-33-15-10-26)20-19-36-17-11-29(12-18-36)40-25-27-4-2-13-34-23-27/h2,4-10,13-15,22-23,29H,3,11-12,16-21,24-25H2,1H3
• InChIKey: RRAWLMZVZYKTNV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one?

The IUPAC name of 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one (CID 66959961) is 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one.

What is the SMILES notation for 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one?

The canonical SMILES for 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one is Cn1c(=O)ccc2cc(OCCCN(CCN3CCC(OCc4cccnc4)CC3)Cc3ccncc3)ccc21.

What is the InChIKey of 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one?

The InChIKey is RRAWLMZVZYKTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-35-31-7-6-30(22-28(31)5-8-32(35)38)39-21-3-16-37(24-26-9-14-33-15-10-26)20-19-36-17-11-29(12-18-36)40-25-27-4-2-13-34-23-27/h2,4-10,13-15,22-23,29H,3,11-12,16-21,24-25H2,1H3.

What are the key properties of 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one?

1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one has a molecular weight of 541.70 g/mol, XLogP of 4.28, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-6-[3-[2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl-(pyridin-4-ylmethyl)amino]propoxy]quinolin-2-one is sourced from PubChem (CID 66959961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).