methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate

C34H34F6N4O3 — CID 170588411

IUPACmethyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cccc2c(-c3cc(CCN)cc4ccncc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C34H34F6N4O3/c1-47-30(45)29(43-31(46)32(34(38,39)40)10-14-44(15-11-32)20-33(35,36)37)18-22-4-2-6-25-24(22)5-3-7-26(25)27-17-21(8-12-41)16-23-9-13-42-19-28(23)27/h2-7,9,13,16-17,19,29H,8,10-12,14-15,18,20,41H2,1H3,(H,43,46)/t29-/m0/s1
InChIKeyZUNOPBKHHUJPQR-LJAQVGFWSA-N
MW660.66 g/mol
LogP5.96
Rot. Bonds9

About methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate

methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate (PubChem CID 170588411) has the molecular formula C34H34F6N4O3 and a molecular weight of 660.66 g/mol. Its IUPAC name is methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
PubChem CID170588411
Molecular FormulaC34H34F6N4O3
Molecular Weight660.66 g/mol
Exact Mass660.25
IUPAC Namemethyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cccc2c(-c3cc(CCN)cc4ccncc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C34H34F6N4O3/c1-47-30(45)29(43-31(46)32(34(38,39)40)10-14-44(15-11-32)20-33(35,36)37)18-22-4-2-6-25-24(22)5-3-7-26(25)27-17-21(8-12-41)16-23-9-13-42-19-28(23)27/h2-7,9,13,16-17,19,29H,8,10-12,14-15,18,20,41H2,1H3,(H,43,46)/t29-/m0/s1
InChIKeyZUNOPBKHHUJPQR-LJAQVGFWSA-N
XLogP5.96
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

(2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177292294
(2S)-3-[5-[7-methoxy-3-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177291914
(2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170588082
(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170588183
(2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170589046
(2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170588339
methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
CID 170587608
(2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177291864
(2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170587461
methyl (2S)-3-[(1S)-1-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]-2,3-dihydro-1H-inden-4-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate
CID 177027655
3-[5-[2-methoxy-5-(2-piperidin-1-ylethyl)phenyl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
CID 170588650
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170588902

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate (CID 170588411) is methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1cccc2c(-c3cc(CCN)cc4ccncc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.
What is the InChIKey of methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
The InChIKey is ZUNOPBKHHUJPQR-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H34F6N4O3/c1-47-30(45)29(43-31(46)32(34(38,39)40)10-14-44(15-11-32)20-33(35,36)37)18-22-4-2-6-25-24(22)5-3-7-26(25)27-17-21(8-12-41)16-23-9-13-42-19-28(23)27/h2-7,9,13,16-17,19,29H,8,10-12,14-15,18,20,41H2,1H3,(H,43,46)/t29-/m0/s1.
What are the key properties of methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate?
methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate has a molecular weight of 660.66 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[5-[6-(2-aminoethyl)isoquinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 170588411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).