methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate

C33H34FNO2 — CID 144582183

IUPACmethyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(C2CC(CCN[C@H](C)c3ccc(F)c4ccccc34)Cc3ccccc32)ccc1C
InChIInChI=1S/C33H34FNO2/c1-21-12-13-25(20-30(21)33(36)37-3)31-19-23(18-24-8-4-5-9-27(24)31)16-17-35-22(2)26-14-15-32(34)29-11-7-6-10-28(26)29/h4-15,20,22-23,31,35H,16-19H2,1-3H3/t22-,23?,31?/m1/s1
InChIKeyJASMBVWSYHLKES-MLTOYZCKSA-N
MW495.64 g/mol
LogP7.51
Rot. Bonds7

About methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate

methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate (PubChem CID 144582183) has the molecular formula C33H34FNO2 and a molecular weight of 495.64 g/mol. Its IUPAC name is methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate
PubChem CID144582183
Molecular FormulaC33H34FNO2
Molecular Weight495.64 g/mol
Exact Mass495.26
IUPAC Namemethyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc(C2CC(CCN[C@H](C)c3ccc(F)c4ccccc34)Cc3ccccc32)ccc1C
InChIInChI=1S/C33H34FNO2/c1-21-12-13-25(20-30(21)33(36)37-3)31-19-23(18-24-8-4-5-9-27(24)31)16-17-35-22(2)26-14-15-32(34)29-11-7-6-10-28(26)29/h4-15,20,22-23,31,35H,16-19H2,1-3H3/t22-,23?,31?/m1/s1
InChIKeyJASMBVWSYHLKES-MLTOYZCKSA-N
XLogP7.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate with MolForge

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Related Compounds

methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 161065879
5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride
CID 73296010
5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid
CID 71731896
methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730996
methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730864
2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677341
methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate
CID 71730605
2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid
CID 160821389
2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride
CID 73295668
methyl 2-fluoro-5-[(2S,4S)-2-[(4S)-4-naphthalen-1-ylpentyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 147068439
3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123408753
4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 138677425

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate (CID 144582183) is methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate is COC(=O)c1cc(C2CC(CCN[C@H](C)c3ccc(F)c4ccccc34)Cc3ccccc32)ccc1C.
What is the InChIKey of methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate?
The InChIKey is JASMBVWSYHLKES-MLTOYZCKSA-N. The full InChI is InChI=1S/C33H34FNO2/c1-21-12-13-25(20-30(21)33(36)37-3)31-19-23(18-24-8-4-5-9-27(24)31)16-17-35-22(2)26-14-15-32(34)29-11-7-6-10-28(26)29/h4-15,20,22-23,31,35H,16-19H2,1-3H3/t22-,23?,31?/m1/s1.
What are the key properties of methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate?
methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate has a molecular weight of 495.64 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate is sourced from PubChem (CID 144582183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).