(2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H36INO4 — CID 129187748

IUPAC(2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(I)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1CN(C1CCCCC1)C(=O)C2(C)C
InChIInChI=1S/C25H36INO4/c1-14-17-13-27(16-11-9-8-10-12-16)23(30)25(6,7)19(17)15(2)18(20(14)26)21(22(28)29)31-24(3,4)5/h16,21H,8-13H2,1-7H3,(H,28,29)/t21-/m0/s1
InChIKeyGQXDYWZCHNAQPG-NRFANRHFSA-N
MW541.47 g/mol
LogP5.80
Rot. Bonds4

About (2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187748) has the molecular formula C25H36INO4 and a molecular weight of 541.47 g/mol. Its IUPAC name is (2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID129187748
Molecular FormulaC25H36INO4
Molecular Weight541.47 g/mol
Exact Mass541.17
IUPAC Name(2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(I)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1CN(C1CCCCC1)C(=O)C2(C)C
InChIInChI=1S/C25H36INO4/c1-14-17-13-27(16-11-9-8-10-12-16)23(30)25(6,7)19(17)15(2)18(20(14)26)21(22(28)29)31-24(3,4)5/h16,21H,8-13H2,1-7H3,(H,28,29)/t21-/m0/s1
InChIKeyGQXDYWZCHNAQPG-NRFANRHFSA-N
XLogP5.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187748) is (2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(I)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1CN(C1CCCCC1)C(=O)C2(C)C.
What is the InChIKey of (2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GQXDYWZCHNAQPG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36INO4/c1-14-17-13-27(16-11-9-8-10-12-16)23(30)25(6,7)19(17)15(2)18(20(14)26)21(22(28)29)31-24(3,4)5/h16,21H,8-13H2,1-7H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 541.47 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyclohexyl-7-iodo-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).