2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate

C35H51N5O4 — CID 25071521

About 2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate

2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate (PubChem CID 25071521) has the molecular formula C35H51N5O4 and a molecular weight of 605.82 g/mol. Its IUPAC name is 2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate
• PubChem CID: 25071521
• Molecular Formula: C35H51N5O4
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.39
• IUPAC Name: 2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate
• SMILES: CC(=O)OCCOc1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cn3c2CCCN2CCCC2C)cn1
• InChI: InChI=1S/C35H51N5O4/c1-25(2)15-19-39(20-16-26(3)4)35(42)30-11-13-32-37-34(29-12-14-33(36-23-29)44-22-21-43-28(6)41)31(40(32)24-30)10-8-18-38-17-7-9-27(38)5/h11-14,23-27H,7-10,15-22H2,1-6H3
• InChIKey: MXWTUKOKOFIXEZ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
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-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate?

The IUPAC name of 2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate (CID 25071521) is 2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate.

What is the SMILES notation for 2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate?

The canonical SMILES for 2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate is CC(=O)OCCOc1ccc(-c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cn3c2CCCN2CCCC2C)cn1.

What is the InChIKey of 2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate?

The InChIKey is MXWTUKOKOFIXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O4/c1-25(2)15-19-39(20-16-26(3)4)35(42)30-11-13-32-37-34(29-12-14-33(36-23-29)44-22-21-43-28(6)41)31(40(32)24-30)10-8-18-38-17-7-9-27(38)5/h11-14,23-27H,7-10,15-22H2,1-6H3.

What are the key properties of 2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate?

2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate has a molecular weight of 605.82 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-[bis(3-methylbutyl)carbamoyl]-3-[3-(2-methylpyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridin-2-yl]-2-pyridinyl]oxy]ethyl acetate is sourced from PubChem (CID 25071521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).