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

C27H38N2O3 — CID 68586390

IUPACethyl (2S)-2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CN(C)C)ccc2c1C1=CCCCC1
InChIInChI=1S/C27H38N2O3/c1-8-31-26(30)25(32-27(3,4)5)23-18(2)16-22-21(15-14-20(28-22)17-29(6)7)24(23)19-12-10-9-11-13-19/h12,14-16,25H,8-11,13,17H2,1-7H3/t25-/m0/s1
InChIKeyBUUIDDZNGYJXHW-VWLOTQADSA-N
MW438.61 g/mol
LogP5.98
Rot. Bonds7

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

ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 68586390) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID68586390
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Nameethyl (2S)-2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CN(C)C)ccc2c1C1=CCCCC1
InChIInChI=1S/C27H38N2O3/c1-8-31-26(30)25(32-27(3,4)5)23-18(2)16-22-21(15-14-20(28-22)17-29(6)7)24(23)19-12-10-9-11-13-19/h12,14-16,25H,8-11,13,17H2,1-7H3/t25-/m0/s1
InChIKeyBUUIDDZNGYJXHW-VWLOTQADSA-N
XLogP5.98
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.98
H-Bond Donors ≤ 50
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-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 68586390) is ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CN(C)C)ccc2c1C1=CCCCC1.
What is the InChIKey of ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is BUUIDDZNGYJXHW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-8-31-26(30)25(32-27(3,4)5)23-18(2)16-22-21(15-14-20(28-22)17-29(6)7)24(23)19-12-10-9-11-13-19/h12,14-16,25H,8-11,13,17H2,1-7H3/t25-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 438.61 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 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-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 68586390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).