3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C29H41N3O4 — CID 138542791

About 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 138542791) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• PubChem CID: 138542791
• Molecular Formula: C29H41N3O4
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.31
• IUPAC Name: 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• SMILES: CC(C)OCCOc1cccc(C(CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
• InChI: InChI=1S/C29H41N3O4/c1-21(2)35-15-16-36-27-7-3-5-24(17-27)25(18-28(33)34)20-32-14-12-22(19-32)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,17,21-22,25H,4,6,8,10,12-16,18-20H2,1-2H3,(H,30,31)(H,33,34)/t22-,25?/m1/s1
• InChIKey: JMDJWCPDMOHJMB-UFUCKMQHSA-N
• XLogP: 4.76
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The IUPAC name of 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 138542791) is 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

What is the SMILES notation for 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The canonical SMILES for 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is CC(C)OCCOc1cccc(C(CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1.

What is the InChIKey of 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The InChIKey is JMDJWCPDMOHJMB-UFUCKMQHSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-21(2)35-15-16-36-27-7-3-5-24(17-27)25(18-28(33)34)20-32-14-12-22(19-32)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,17,21-22,25H,4,6,8,10,12-16,18-20H2,1-2H3,(H,30,31)(H,33,34)/t22-,25?/m1/s1.

What are the key properties of 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 495.66 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-propan-2-yloxyethoxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 138542791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).