ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate

C27H37N5O3 — CID 175233262

About ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate

ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate (PubChem CID 175233262) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate
• PubChem CID: 175233262
• Molecular Formula: C27H37N5O3
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.29
• IUPAC Name: ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate
• SMILES: CCOC(=O)CCC1N(C)C(CCCCc2ccc3c(n2)NCCC3)=CN1c1ccc(OC)nc1
• InChI: InChI=1S/C27H37N5O3/c1-4-35-26(33)16-15-25-31(2)23(19-32(25)22-13-14-24(34-3)29-18-22)10-6-5-9-21-12-11-20-8-7-17-28-27(20)30-21/h11-14,18-19,25H,4-10,15-17H2,1-3H3,(H,28,30)
• InChIKey: QDPIAJCJEHEFQK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
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 ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate?

The IUPAC name of ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate (CID 175233262) is ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate?

The canonical SMILES for ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate is CCOC(=O)CCC1N(C)C(CCCCc2ccc3c(n2)NCCC3)=CN1c1ccc(OC)nc1.

What is the InChIKey of ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate?

The InChIKey is QDPIAJCJEHEFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-4-35-26(33)16-15-25-31(2)23(19-32(25)22-13-14-24(34-3)29-18-22)10-6-5-9-21-12-11-20-8-7-17-28-27(20)30-21/h11-14,18-19,25H,4-10,15-17H2,1-3H3,(H,28,30).

What are the key properties of ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate?

ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate has a molecular weight of 479.63 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate is sourced from PubChem (CID 175233262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).