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

C26H33N3O3 — CID 146431516

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

(2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431516) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146431516
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: (2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C26H33N3O3/c30-26(31)24(23-8-2-1-7-22(23)18-9-10-18)29-15-13-21(17-29)32-16-4-6-20-12-11-19-5-3-14-27-25(19)28-20/h1-2,7-8,11-12,18,21,24H,3-6,9-10,13-17H2,(H,27,28)(H,30,31)/t21-,24-/m1/s1
• InChIKey: GRSDFJKIPSSZCC-ZJSXRUAMSA-N
• XLogP: 4.17
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	4.17
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 (2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid (CID 146431516) is (2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is GRSDFJKIPSSZCC-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-26(31)24(23-8-2-1-7-22(23)18-9-10-18)29-15-13-21(17-29)32-16-4-6-20-12-11-19-5-3-14-27-25(19)28-20/h1-2,7-8,11-12,18,21,24H,3-6,9-10,13-17H2,(H,27,28)(H,30,31)/t21-,24-/m1/s1.

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

(2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 435.57 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146431516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).