2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C22H33BrN2O3 — CID 126574267

IUPAC2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CC[C@H]3CCCC[C@@H]3C2)c1Br
InChIInChI=1S/C22H33BrN2O3/c1-13-17(20(21(26)27)28-22(3,4)5)19(18(23)14(2)24-13)25-11-10-15-8-6-7-9-16(15)12-25/h15-16,20H,6-12H2,1-5H3,(H,26,27)/t15-,16-,20?/m1/s1
InChIKeyWHYSPNOWNCIMBS-KFKFVUQKSA-N
MW453.42 g/mol
LogP5.42
Rot. Bonds4

About 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126574267) has the molecular formula C22H33BrN2O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126574267
Molecular FormulaC22H33BrN2O3
Molecular Weight453.42 g/mol
Exact Mass452.17
IUPAC Name2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CC[C@H]3CCCC[C@@H]3C2)c1Br
InChIInChI=1S/C22H33BrN2O3/c1-13-17(20(21(26)27)28-22(3,4)5)19(18(23)14(2)24-13)25-11-10-15-8-6-7-9-16(15)12-25/h15-16,20H,6-12H2,1-5H3,(H,26,27)/t15-,16-,20?/m1/s1
InChIKeyWHYSPNOWNCIMBS-KFKFVUQKSA-N
XLogP5.42
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126574267) is 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CC[C@H]3CCCC[C@@H]3C2)c1Br.
What is the InChIKey of 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WHYSPNOWNCIMBS-KFKFVUQKSA-N. The full InChI is InChI=1S/C22H33BrN2O3/c1-13-17(20(21(26)27)28-22(3,4)5)19(18(23)14(2)24-13)25-11-10-15-8-6-7-9-16(15)12-25/h15-16,20H,6-12H2,1-5H3,(H,26,27)/t15-,16-,20?/m1/s1.
What are the key properties of 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 453.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126574267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).