2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid

C34H42FN5O3 — CID 142399034

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid (PubChem CID 142399034) has the molecular formula C34H42FN5O3 and a molecular weight of 587.74 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
• PubChem CID: 142399034
• Molecular Formula: C34H42FN5O3
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.33
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
• SMILES: Cc1nc(C)c(-c2ccc3c(c2)CCN(c2cc(N4CCOCC4)c(F)cn2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C34H42FN5O3/c1-22-27(18-31(41)42)33(39-11-8-34(3,4)9-12-39)32(23(2)37-22)25-5-6-26-21-40(10-7-24(26)17-25)30-19-29(28(35)20-36-30)38-13-15-43-16-14-38/h5-6,17,19-20H,7-16,18,21H2,1-4H3,(H,41,42)
• InChIKey: YRGXDCOYOVYOQW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid (CID 142399034) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc3c(c2)CCN(c2cc(N4CCOCC4)c(F)cn2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

The InChIKey is YRGXDCOYOVYOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O3/c1-22-27(18-31(41)42)33(39-11-8-34(3,4)9-12-39)32(23(2)37-22)25-5-6-26-21-40(10-7-24(26)17-25)30-19-29(28(35)20-36-30)38-13-15-43-16-14-38/h5-6,17,19-20H,7-16,18,21H2,1-4H3,(H,41,42).

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid has a molecular weight of 587.74 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 142399034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).