ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate

C24H26N2O3 — CID 96538207

IUPACethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCc3ccccc3[C@H]2CO)nc2ccccc2c1C
InChIInChI=1S/C24H26N2O3/c1-3-29-24(28)23-16(2)18-9-6-7-11-20(18)25-21(23)14-26-13-12-17-8-4-5-10-19(17)22(26)15-27/h4-11,22,27H,3,12-15H2,1-2H3/t22-/m1/s1
InChIKeyRIVBOIXQPZTVGC-JOCHJYFZSA-N
MW390.48 g/mol
LogP3.81
Rot. Bonds5

About ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate

ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate (PubChem CID 96538207) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate
PubChem CID96538207
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Nameethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCc3ccccc3[C@H]2CO)nc2ccccc2c1C
InChIInChI=1S/C24H26N2O3/c1-3-29-24(28)23-16(2)18-9-6-7-11-20(18)25-21(23)14-26-13-12-17-8-4-5-10-19(17)22(26)15-27/h4-11,22,27H,3,12-15H2,1-2H3/t22-/m1/s1
InChIKeyRIVBOIXQPZTVGC-JOCHJYFZSA-N
XLogP3.81
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-[(1-oxoisoquinolin-2-yl)methyl]quinoline-3-carboxylate
CID 9354471
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CID 18191638
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate
CID 55916411
ethyl 2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8932617
ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 55309589
ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8899381
1-O-tert-butyl 4-O-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl] piperidine-1,4-dicarboxylate
CID 55392787
ethyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8736514
methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
CID 8679831
ethyl 2-[[2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 38400795
ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate
CID 7894360

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate (CID 96538207) is ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(CN2CCc3ccccc3[C@H]2CO)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate?
The InChIKey is RIVBOIXQPZTVGC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-3-29-24(28)23-16(2)18-9-6-7-11-20(18)25-21(23)14-26-13-12-17-8-4-5-10-19(17)22(26)15-27/h4-11,22,27H,3,12-15H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 96538207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).