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

C27H33N3O4 — CID 170008659

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

(2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 170008659) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 170008659
• Molecular Formula: C27H33N3O4
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.25
• IUPAC Name: (2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: Cc1coc2cccc([C@@H](C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C3)c12
• InChI: InChI=1S/C27H33N3O4/c1-18-17-34-23-9-4-8-22(24(18)23)25(27(31)32)30-14-12-21(16-30)33-15-3-2-7-20-11-10-19-6-5-13-28-26(19)29-20/h4,8-11,17,21,25H,2-3,5-7,12-16H2,1H3,(H,28,29)(H,31,32)/t21-,25+/m1/s1
• InChIKey: PECKWKWXQALUHH-BWKNWUBXSA-N
• XLogP: 4.73
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	4.73
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 (2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 170008659) is (2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is Cc1coc2cccc([C@@H](C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C3)c12.

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

The InChIKey is PECKWKWXQALUHH-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-18-17-34-23-9-4-8-22(24(18)23)25(27(31)32)30-14-12-21(16-30)33-15-3-2-7-20-11-10-19-6-5-13-28-26(19)29-20/h4,8-11,17,21,25H,2-3,5-7,12-16H2,1H3,(H,28,29)(H,31,32)/t21-,25+/m1/s1.

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

(2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 463.58 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-methyl-1-benzofuran-4-yl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 170008659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).