2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C₃₀H₄₁N₃O₄ — CID 146425754

About 2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146425754) has the molecular formula C₃₀H₄₁N₃O₄ and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146425754
• Molecular Formula: C₃₀H₄₁N₃O₄
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: 2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)C1COc2cccc(C(C(=O)O)N3CCC(OCCCCc4ccc5c(n4)NCCC5)C3)c2C1
• InChI: InChI=1S/C30H41N3O4/c1-20(2)22-17-26-25(9-5-10-27(26)37-19-22)28(30(34)35)33-15-13-24(18-33)36-16-4-3-8-23-12-11-21-7-6-14-31-29(21)32-23/h5,9-12,20,22,24,28H,3-4,6-8,13-19H2,1-2H3,(H,31,32)(H,34,35)
• InChIKey: LMAVCPNHDVMUCM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.89
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 2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146425754) is 2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)C1COc2cccc(C(C(=O)O)N3CCC(OCCCCc4ccc5c(n4)NCCC5)C3)c2C1.

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

The InChIKey is LMAVCPNHDVMUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-20(2)22-17-26-25(9-5-10-27(26)37-19-22)28(30(34)35)33-15-13-24(18-33)36-16-4-3-8-23-12-11-21-7-6-14-31-29(21)32-23/h5,9-12,20,22,24,28H,3-4,6-8,13-19H2,1-2H3,(H,31,32)(H,34,35).

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

2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 507.68 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-propan-2-yl-3,4-dihydro-2H-chromen-5-yl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146425754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146425754 — identifiers, structure, computed properties (public domain)

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