N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide

C24H31N3O3 — CID 118279529

About N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide

N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide (PubChem CID 118279529) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide
• PubChem CID: 118279529
• Molecular Formula: C24H31N3O3
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.24
• IUPAC Name: N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide
• SMILES: CN(C(=O)COC1CCNc2ccccc21)[C@H](CN1CCC(O)C1)c1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-26(22(18-7-3-2-4-8-18)16-27-14-12-19(28)15-27)24(29)17-30-23-11-13-25-21-10-6-5-9-20(21)23/h2-10,19,22-23,25,28H,11-17H2,1H3/t19?,22-,23?/m1/s1
• InChIKey: MTCIVTNBMCINAK-RUDSSYLZSA-N
• XLogP: 2.83
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide?

The IUPAC name of N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide (CID 118279529) is N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide.

What is the SMILES notation for N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide?

The canonical SMILES for N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide is CN(C(=O)COC1CCNc2ccccc21)[C@H](CN1CCC(O)C1)c1ccccc1.

What is the InChIKey of N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide?

The InChIKey is MTCIVTNBMCINAK-RUDSSYLZSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-26(22(18-7-3-2-4-8-18)16-27-14-12-19(28)15-27)24(29)17-30-23-11-13-25-21-10-6-5-9-20(21)23/h2-10,19,22-23,25,28H,11-17H2,1H3/t19?,22-,23?/m1/s1.

What are the key properties of N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide?

N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide has a molecular weight of 409.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(1,2,3,4-tetrahydroquinolin-4-yloxy)acetamide is sourced from PubChem (CID 118279529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).