4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid

C21H27IN2O6 — CID 129187924

IUPAC4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid
SMILESCCOC(=O)C(O)c1c(C)c2c(c(C)c1I)CN(C1CCN(C(=O)O)CC1)C(=O)C2
InChIInChI=1S/C21H27IN2O6/c1-4-30-20(27)19(26)17-11(2)14-9-16(25)24(10-15(14)12(3)18(17)22)13-5-7-23(8-6-13)21(28)29/h13,19,26H,4-10H2,1-3H3,(H,28,29)
InChIKeySWCCBHAIBZFNDS-UHFFFAOYSA-N
MW530.36 g/mol
LogP2.53
Rot. Bonds4

About 4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid

4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid (PubChem CID 129187924) has the molecular formula C21H27IN2O6 and a molecular weight of 530.36 g/mol. Its IUPAC name is 4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid
PubChem CID129187924
Molecular FormulaC21H27IN2O6
Molecular Weight530.36 g/mol
Exact Mass530.09
IUPAC Name4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid
SMILESCCOC(=O)C(O)c1c(C)c2c(c(C)c1I)CN(C1CCN(C(=O)O)CC1)C(=O)C2
InChIInChI=1S/C21H27IN2O6/c1-4-30-20(27)19(26)17-11(2)14-9-16(25)24(10-15(14)12(3)18(17)22)13-5-7-23(8-6-13)21(28)29/h13,19,26H,4-10H2,1-3H3,(H,28,29)
InChIKeySWCCBHAIBZFNDS-UHFFFAOYSA-N
XLogP2.53
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-hydroxy-2-(7-iodo-5,8-dimethyl-3-oxo-2-piperidin-4-yl-1,4-dihydroisoquinolin-6-yl)acetate
CID 140946933
ethyl (2S)-2-(2-cyclohexyl-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl)-2-hydroxyacetate
CID 140946980
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-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
CID 140946941
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
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
(2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187933
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
4-[2-ethoxy-2-oxo-1-(4-oxopiperidin-1-yl)ethyl]piperidine-1-carboxylic acid
CID 154223641
4-(1-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylic acid
CID 91580227
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 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) is 4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid is CCOC(=O)C(O)c1c(C)c2c(c(C)c1I)CN(C1CCN(C(=O)O)CC1)C(=O)C2.
What is the InChIKey of 4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid?
The InChIKey is SWCCBHAIBZFNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27IN2O6/c1-4-30-20(27)19(26)17-11(2)14-9-16(25)24(10-15(14)12(3)18(17)22)13-5-7-23(8-6-13)21(28)29/h13,19,26H,4-10H2,1-3H3,(H,28,29).
What are the key properties of 4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid?
4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 530.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-ethoxy-1-hydroxy-2-oxoethyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 129187924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).