2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid

C30H41N5O4 — CID 174234042

About 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid

2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid (PubChem CID 174234042) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
• PubChem CID: 174234042
• Molecular Formula: C30H41N5O4
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.32
• IUPAC Name: 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)C1CCN(c2ccc(CN3CCN(CC(O)CN4CCc5ccccc5C4)C3=O)nc2)CC1
• InChI: InChI=1S/C30H41N5O4/c1-30(2,28(37)38)24-10-13-33(14-11-24)26-8-7-25(31-17-26)19-34-15-16-35(29(34)39)21-27(36)20-32-12-9-22-5-3-4-6-23(22)18-32/h3-8,17,24,27,36H,9-16,18-21H2,1-2H3,(H,37,38)
• InChIKey: NQSLJIBIWXKBPH-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid (CID 174234042) is 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCN(c2ccc(CN3CCN(CC(O)CN4CCc5ccccc5C4)C3=O)nc2)CC1.

What is the InChIKey of 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid?

The InChIKey is NQSLJIBIWXKBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-30(2,28(37)38)24-10-13-33(14-11-24)26-8-7-25(31-17-26)19-34-15-16-35(29(34)39)21-27(36)20-32-12-9-22-5-3-4-6-23(22)18-32/h3-8,17,24,27,36H,9-16,18-21H2,1-2H3,(H,37,38).

What are the key properties of 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid?

2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid has a molecular weight of 535.69 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-oxoimidazolidin-1-yl]methyl]-3-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 174234042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).