2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C21H26N4O3 — CID 126448018

About 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126448018) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 126448018
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1ccc([C@H]2CCCN(C(=O)CN3CCc4ccccc4C3)C2)n1
• InChI: InChI=1S/C21H26N4O3/c26-20(14-23-10-7-16-4-1-2-5-17(16)12-23)24-9-3-6-18(13-24)19-8-11-25(22-19)15-21(27)28/h1-2,4-5,8,11,18H,3,6-7,9-10,12-15H2,(H,27,28)/t18-/m0/s1
• InChIKey: LETOALFRPQMKRE-SFHVURJKSA-N
• XLogP: 1.73
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126448018) is 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@H]2CCCN(C(=O)CN3CCc4ccccc4C3)C2)n1.

What is the InChIKey of 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

The InChIKey is LETOALFRPQMKRE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-20(14-23-10-7-16-4-1-2-5-17(16)12-23)24-9-3-6-18(13-24)19-8-11-25(22-19)15-21(27)28/h1-2,4-5,8,11,18H,3,6-7,9-10,12-15H2,(H,27,28)/t18-/m0/s1.

What are the key properties of 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 382.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126448018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).