2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C29H36N4O5 — CID 146425693

About 2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146425693) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146425693
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: 2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cnc2cccc(C(C(=O)O)N3CCC(OCCCCc4cc(OC)c5c(n4)NCCC5)C3)c2c1
• InChI: InChI=1S/C29H36N4O5/c1-36-21-16-24-22(8-5-10-25(24)31-17-21)27(29(34)35)33-13-11-20(18-33)38-14-4-3-7-19-15-26(37-2)23-9-6-12-30-28(23)32-19/h5,8,10,15-17,20,27H,3-4,6-7,9,11-14,18H2,1-2H3,(H,30,32)(H,34,35)
• InChIKey: ONBOULCTIMQKIX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146425693) is 2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cnc2cccc(C(C(=O)O)N3CCC(OCCCCc4cc(OC)c5c(n4)NCCC5)C3)c2c1.

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

The InChIKey is ONBOULCTIMQKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-36-21-16-24-22(8-5-10-25(24)31-17-21)27(29(34)35)33-13-11-20(18-33)38-14-4-3-7-19-15-26(37-2)23-9-6-12-30-28(23)32-19/h5,8,10,15-17,20,27H,3-4,6-7,9,11-14,18H2,1-2H3,(H,30,32)(H,34,35).

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

2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 520.63 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyquinolin-5-yl)-2-[3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146425693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).