7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C29H36N4O4 — CID 21073741

About 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 21073741) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• PubChem CID: 21073741
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• SMILES: COCCOc1ccc2cccc(N3CCN(CCCCOc4ccc5c(n4)NC(=O)CC5)CC3)c2c1
• InChI: InChI=1S/C29H36N4O4/c1-35-19-20-36-24-10-7-22-5-4-6-26(25(22)21-24)33-16-14-32(15-17-33)13-2-3-18-37-28-12-9-23-8-11-27(34)30-29(23)31-28/h4-7,9-10,12,21H,2-3,8,11,13-20H2,1H3,(H,30,31,34)
• InChIKey: RYBPYFRDNMDUTQ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The IUPAC name of 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 21073741) is 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

What is the SMILES notation for 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The canonical SMILES for 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is COCCOc1ccc2cccc(N3CCN(CCCCOc4ccc5c(n4)NC(=O)CC5)CC3)c2c1.

What is the InChIKey of 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The InChIKey is RYBPYFRDNMDUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-35-19-20-36-24-10-7-22-5-4-6-26(25(22)21-24)33-16-14-32(15-17-33)13-2-3-18-37-28-12-9-23-8-11-27(34)30-29(23)31-28/h4-7,9-10,12,21H,2-3,8,11,13-20H2,1H3,(H,30,31,34).

What are the key properties of 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 504.63 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 21073741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).