2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid

C23H30N2O3 — CID 75614736

About 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid

2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 75614736) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
• PubChem CID: 75614736
• Molecular Formula: C23H30N2O3
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.23
• IUPAC Name: 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
• SMILES: Cc1ccc2c(c1)C(CC1CN(C(=O)C3CCC3)CCC1CC(=O)O)=NCC2
• InChI: InChI=1S/C23H30N2O3/c1-15-5-6-16-7-9-24-21(20(16)11-15)12-19-14-25(23(28)17-3-2-4-17)10-8-18(19)13-22(26)27/h5-6,11,17-19H,2-4,7-10,12-14H2,1H3,(H,26,27)
• InChIKey: KVDVJZUKMBDDAQ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid (CID 75614736) is 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is Cc1ccc2c(c1)C(CC1CN(C(=O)C3CCC3)CCC1CC(=O)O)=NCC2.

What is the InChIKey of 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

The InChIKey is KVDVJZUKMBDDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15-5-6-16-7-9-24-21(20(16)11-15)12-19-14-25(23(28)17-3-2-4-17)10-8-18(19)13-22(26)27/h5-6,11,17-19H,2-4,7-10,12-14H2,1H3,(H,26,27).

What are the key properties of 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid?

2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 382.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 75614736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).