methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate

C28H37N3O3 — CID 146417457

About methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate

methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (PubChem CID 146417457) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
• PubChem CID: 146417457
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
• SMILES: COC(=O)C(c1ccccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)C1
• InChI: InChI=1S/C28H37N3O3/c1-33-28(32)27(24-9-3-2-8-23(24)20-11-12-20)31-17-15-22(19-31)34-18-5-4-7-21-13-14-25-26(30-21)10-6-16-29-25/h2-3,8-9,13-14,20,22,27,29H,4-7,10-12,15-19H2,1H3/t22-,27?/m1/s1
• InChIKey: RGBUMRKERHAZNR-XVPAFAEQSA-N
• XLogP: 4.64
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
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 methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?

The IUPAC name of methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (CID 146417457) is methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is COC(=O)C(c1ccccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)C1.

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

The InChIKey is RGBUMRKERHAZNR-XVPAFAEQSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-33-28(32)27(24-9-3-2-8-23(24)20-11-12-20)31-17-15-22(19-31)34-18-5-4-7-21-13-14-25-26(30-21)10-6-16-29-25/h2-3,8-9,13-14,20,22,27,29H,4-7,10-12,15-19H2,1H3/t22-,27?/m1/s1.

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

methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate has a molecular weight of 463.62 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 146417457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).