1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one

C33H35N3O2 — CID 90229730

About 1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one

1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one (PubChem CID 90229730) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one.

Molecular Properties

• Compound Name: 1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one
• PubChem CID: 90229730
• Molecular Formula: C33H35N3O2
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.27
• IUPAC Name: 1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one
• SMILES: Cn1c(=O)ccc2cc(OCCCCCN(CCc3cccnc3)Cc3ccc4ccccc4c3)ccc21
• InChI: InChI=1S/C33H35N3O2/c1-35-32-15-14-31(23-30(32)13-16-33(35)37)38-21-6-2-5-19-36(20-17-26-8-7-18-34-24-26)25-27-11-12-28-9-3-4-10-29(28)22-27/h3-4,7-16,18,22-24H,2,5-6,17,19-21,25H2,1H3
• InChIKey: LDFAPJZBVLMIHX-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one?

The IUPAC name of 1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one (CID 90229730) is 1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one.

What is the SMILES notation for 1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one?

The canonical SMILES for 1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one is Cn1c(=O)ccc2cc(OCCCCCN(CCc3cccnc3)Cc3ccc4ccccc4c3)ccc21.

What is the InChIKey of 1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one?

The InChIKey is LDFAPJZBVLMIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-35-32-15-14-31(23-30(32)13-16-33(35)37)38-21-6-2-5-19-36(20-17-26-8-7-18-34-24-26)25-27-11-12-28-9-3-4-10-29(28)22-27/h3-4,7-16,18,22-24H,2,5-6,17,19-21,25H2,1H3.

What are the key properties of 1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one?

1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one has a molecular weight of 505.66 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-6-[5-[naphthalen-2-ylmethyl(2-pyridin-3-ylethyl)amino]pentoxy]quinolin-2-one is sourced from PubChem (CID 90229730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).