ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate

C20H27IN2O4 — CID 140946933

IUPACethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate
SMILESCCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1I)CN(C1CCNCC1)C(=O)C2
InChIInChI=1S/C20H27IN2O4/c1-4-27-20(26)19(25)17-11(2)14-9-16(24)23(13-5-7-22-8-6-13)10-15(14)12(3)18(17)21/h13,19,22,25H,4-10H2,1-3H3/t19-/m0/s1
InChIKeyNHXPHMDGJYEGMF-IBGZPJMESA-N
MW486.35 g/mol
LogP2.14
Rot. Bonds4

About ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate

ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate (PubChem CID 140946933) has the molecular formula C20H27IN2O4 and a molecular weight of 486.35 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate
PubChem CID140946933
Molecular FormulaC20H27IN2O4
Molecular Weight486.35 g/mol
Exact Mass486.10
IUPAC Nameethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate
SMILESCCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1I)CN(C1CCNCC1)C(=O)C2
InChIInChI=1S/C20H27IN2O4/c1-4-27-20(26)19(25)17-11(2)14-9-16(24)23(13-5-7-22-8-6-13)10-15(14)12(3)18(17)21/h13,19,22,25H,4-10H2,1-3H3/t19-/m0/s1
InChIKeyNHXPHMDGJYEGMF-IBGZPJMESA-N
XLogP2.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid
CID 129187924
ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate
CID 140946980
2-hydroxy-2-[7-iodo-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetic acid
CID 129187915
ethyl (2S)-2-(2-cyclohexyl-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 145321579
ethyl (2S)-2-[2-(4,4-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129195574
ethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
CID 140946941
ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 145321509
2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid
CID 129187880
ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate
CID 129195556
2-piperidin-4-yl-1,4-dihydroisoquinolin-3-one
CID 59731888
(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
4-hydroxy-5-oxo-1-piperidin-4-yl-2H-pyrrole-3-carboxylic acid
CID 54691775

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate?
The IUPAC name of ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate (CID 140946933) is ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate?
The canonical SMILES for ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate is CCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1I)CN(C1CCNCC1)C(=O)C2.
What is the InChIKey of ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate?
The InChIKey is NHXPHMDGJYEGMF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27IN2O4/c1-4-27-20(26)19(25)17-11(2)14-9-16(24)23(13-5-7-22-8-6-13)10-15(14)12(3)18(17)21/h13,19,22,25H,4-10H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate?
ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate has a molecular weight of 486.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate is sourced from PubChem (CID 140946933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).