(2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H43N3O5 — CID 153381606

About (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 153381606) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 153381606
• Molecular Formula: C34H43N3O5
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.32
• IUPAC Name: (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCOc3ccccc3)cn2)c(N2CCC3CCCCC3C2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H43N3O5/c1-23-30(32(33(38)39)42-34(2,3)4)31(37-17-16-24-10-8-9-11-25(24)22-37)28(21-35-23)29-15-14-27(20-36-29)41-19-18-40-26-12-6-5-7-13-26/h5-7,12-15,20-21,24-25,32H,8-11,16-19,22H2,1-4H3,(H,38,39)/t24?,25?,32-/m0/s1
• InChIKey: PHXMKXSWMIQNJS-ZPBULCBRSA-N
• XLogP: 6.87
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 153381606) is (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCCOc3ccccc3)cn2)c(N2CCC3CCCCC3C2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is PHXMKXSWMIQNJS-ZPBULCBRSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-23-30(32(33(38)39)42-34(2,3)4)31(37-17-16-24-10-8-9-11-25(24)22-37)28(21-35-23)29-15-14-27(20-36-29)41-19-18-40-26-12-6-5-7-13-26/h5-7,12-15,20-21,24-25,32H,8-11,16-19,22H2,1-4H3,(H,38,39)/t24?,25?,32-/m0/s1.

What are the key properties of (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 573.73 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methyl-5-[5-(2-phenoxyethoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 153381606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).