ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H33NO4 — CID 68594629

IUPACethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1C1=CCCCC1
InChIInChI=1S/C25H33NO4/c1-6-29-24(28)23(30-25(3,4)5)21-16(2)14-20-19(13-12-18(15-27)26-20)22(21)17-10-8-7-9-11-17/h10,12-14,23,27H,6-9,11,15H2,1-5H3/t23-/m0/s1
InChIKeyWEINMYCYWKKRAV-QHCPKHFHSA-N
MW411.54 g/mol
LogP5.41
Rot. Bonds6

About ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 68594629) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID68594629
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Nameethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1C1=CCCCC1
InChIInChI=1S/C25H33NO4/c1-6-29-24(28)23(30-25(3,4)5)21-16(2)14-20-19(13-12-18(15-27)26-20)22(21)17-10-8-7-9-11-17/h10,12-14,23,27H,6-9,11,15H2,1-5H3/t23-/m0/s1
InChIKeyWEINMYCYWKKRAV-QHCPKHFHSA-N
XLogP5.41
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 68594629) is ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1C1=CCCCC1.
What is the InChIKey of ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is WEINMYCYWKKRAV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33NO4/c1-6-29-24(28)23(30-25(3,4)5)21-16(2)14-20-19(13-12-18(15-27)26-20)22(21)17-10-8-7-9-11-17/h10,12-14,23,27H,6-9,11,15H2,1-5H3/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 411.54 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 68594629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).