benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate

C29H33F2N3O3 — CID 70884041

IUPACbenzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCc1ccc2c(c1)C(NCC(O)[C@@H](N)Cc1cc(F)cc(F)c1)CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C29H33F2N3O3/c1-2-19-8-9-27-24(14-19)26(10-11-34(27)29(36)37-18-20-6-4-3-5-7-20)33-17-28(35)25(32)15-21-12-22(30)16-23(31)13-21/h3-9,12-14,16,25-26,28,33,35H,2,10-11,15,17-18,32H2,1H3/t25-,26?,28?/m0/s1
InChIKeyWOMWZSJJFQMRAL-MRNPYCGKSA-N
MW509.60 g/mol
LogP4.64
Rot. Bonds9

About benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 70884041) has the molecular formula C29H33F2N3O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID70884041
Molecular FormulaC29H33F2N3O3
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Namebenzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCc1ccc2c(c1)C(NCC(O)[C@@H](N)Cc1cc(F)cc(F)c1)CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C29H33F2N3O3/c1-2-19-8-9-27-24(14-19)26(10-11-34(27)29(36)37-18-20-6-4-3-5-7-20)33-17-28(35)25(32)15-21-12-22(30)16-23(31)13-21/h3-9,12-14,16,25-26,28,33,35H,2,10-11,15,17-18,32H2,1H3/t25-,26?,28?/m0/s1
InChIKeyWOMWZSJJFQMRAL-MRNPYCGKSA-N
XLogP4.64
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70331010
[4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate
CID 143107719
[4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate
CID 142874225
benzyl 6-ethyl-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142904428
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68534506
benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142874188
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4R)-6-ethyl-2-hydroxy-2-oxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]butan-2-ol
CID 142904403
phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 10074470
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-ol
CID 59599357
[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-phenylcarbamic acid
CID 69197037
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
1-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-ethyl-2,2-dihydroxy-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]-1-phenylurea
CID 69296454

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 70884041) is benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCc1ccc2c(c1)C(NCC(O)[C@@H](N)Cc1cc(F)cc(F)c1)CCN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is WOMWZSJJFQMRAL-MRNPYCGKSA-N. The full InChI is InChI=1S/C29H33F2N3O3/c1-2-19-8-9-27-24(14-19)26(10-11-34(27)29(36)37-18-20-6-4-3-5-7-20)33-17-28(35)25(32)15-21-12-22(30)16-23(31)13-21/h3-9,12-14,16,25-26,28,33,35H,2,10-11,15,17-18,32H2,1H3/t25-,26?,28?/m0/s1.
What are the key properties of benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 70884041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).