2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide

C25H29N3O3 — CID 57109114

About 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide

2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide (PubChem CID 57109114) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide
• PubChem CID: 57109114
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide
• SMILES: CC(=O)C(=O)Nc1ccccc1CC(=O)N1CCc2ccccc2C1CN1CCCC1
• InChI: InChI=1S/C25H29N3O3/c1-18(29)25(31)26-22-11-5-3-9-20(22)16-24(30)28-15-12-19-8-2-4-10-21(19)23(28)17-27-13-6-7-14-27/h2-5,8-11,23H,6-7,12-17H2,1H3,(H,26,31)
• InChIKey: MIMVIFDVGWUJME-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide?

The IUPAC name of 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide (CID 57109114) is 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide.

What is the SMILES notation for 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide?

The canonical SMILES for 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide is CC(=O)C(=O)Nc1ccccc1CC(=O)N1CCc2ccccc2C1CN1CCCC1.

What is the InChIKey of 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide?

The InChIKey is MIMVIFDVGWUJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18(29)25(31)26-22-11-5-3-9-20(22)16-24(30)28-15-12-19-8-2-4-10-21(19)23(28)17-27-13-6-7-14-27/h2-5,8-11,23H,6-7,12-17H2,1H3,(H,26,31).

What are the key properties of 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide?

2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide has a molecular weight of 419.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-N-[2-[2-oxo-2-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]propanamide is sourced from PubChem (CID 57109114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).