2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C26H35N3O3 — CID 175332192

About 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 175332192) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 175332192
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CCc1cccc(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCN4)C2)c1
• InChI: InChI=1S/C26H35N3O3/c1-2-19-7-5-8-20(17-19)25(26(30)31)29-15-13-22(18-29)32-16-4-3-9-21-11-12-23-24(28-21)10-6-14-27-23/h5,7-8,11-12,17,22,25,27H,2-4,6,9-10,13-16,18H2,1H3,(H,30,31)/t22-,25?/m1/s1
• InChIKey: GLTTZIIDAZDBEB-UFUCKMQHSA-N
• XLogP: 4.24
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
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 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 175332192) is 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CCc1cccc(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCN4)C2)c1.

What is the InChIKey of 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is GLTTZIIDAZDBEB-UFUCKMQHSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-2-19-7-5-8-20(17-19)25(26(30)31)29-15-13-22(18-29)32-16-4-3-9-21-11-12-23-24(28-21)10-6-14-27-23/h5,7-8,11-12,17,22,25,27H,2-4,6,9-10,13-16,18H2,1H3,(H,30,31)/t22-,25?/m1/s1.

What are the key properties of 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 437.58 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 175332192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).