4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane

C27H47N5O5 — CID 176962391

About 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane

4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane (PubChem CID 176962391) has the molecular formula C27H47N5O5 and a molecular weight of 521.70 g/mol. Its IUPAC name is 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane.

Molecular Properties

• Compound Name: 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane
• PubChem CID: 176962391
• Molecular Formula: C27H47N5O5
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.36
• IUPAC Name: 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane
• SMILES: CCOCCN(CCCCc1ccc2c(n1)NCCC2)CCC(NC(=O)N1CCCC1)C(=O)O.COC
• InChI: InChI=1S/C25H41N5O4.C2H6O/c1-2-34-19-18-29(17-12-22(24(31)32)28-25(33)30-15-5-6-16-30)14-4-3-9-21-11-10-20-8-7-13-26-23(20)27-21;1-3-2/h10-11,22H,2-9,12-19H2,1H3,(H,26,27)(H,28,33)(H,31,32);1-2H3
• InChIKey: VNOLKQSISFZNQA-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 116.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
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 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane?

The IUPAC name of 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane (CID 176962391) is 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane.

What is the SMILES notation for 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane?

The canonical SMILES for 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane is CCOCCN(CCCCc1ccc2c(n1)NCCC2)CCC(NC(=O)N1CCCC1)C(=O)O.COC.

What is the InChIKey of 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane?

The InChIKey is VNOLKQSISFZNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O4.C2H6O/c1-2-34-19-18-29(17-12-22(24(31)32)28-25(33)30-15-5-6-16-30)14-4-3-9-21-11-10-20-8-7-13-26-23(20)27-21;1-3-2/h10-11,22H,2-9,12-19H2,1H3,(H,26,27)(H,28,33)(H,31,32);1-2H3.

What are the key properties of 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane?

4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane has a molecular weight of 521.70 g/mol, XLogP of 3.01, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrrolidine-1-carbonylamino)butanoic acid;methoxymethane is sourced from PubChem (CID 176962391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).