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

C32H39F2N3O3 — CID 70331010

IUPACbenzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)C(N)Cc1cc(F)cc(F)c1)CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C32H39F2N3O3/c1-32(2,3)18-22-9-10-29-26(15-22)28(11-12-37(29)31(39)40-20-21-7-5-4-6-8-21)36-19-30(38)27(35)16-23-13-24(33)17-25(34)14-23/h4-10,13-15,17,27-28,30,36,38H,11-12,16,18-20,35H2,1-3H3/t27?,28?,30-/m1/s1
InChIKeyCOIQHOYCSIXDBQ-BDCLJRGUSA-N
MW551.68 g/mol
LogP5.66
Rot. Bonds9

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

benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 70331010) has the molecular formula C32H39F2N3O3 and a molecular weight of 551.68 g/mol. Its IUPAC name is benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID70331010
Molecular FormulaC32H39F2N3O3
Molecular Weight551.68 g/mol
Exact Mass551.30
IUPAC Namebenzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)C(N)Cc1cc(F)cc(F)c1)CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C32H39F2N3O3/c1-32(2,3)18-22-9-10-29-26(15-22)28(11-12-37(29)31(39)40-20-21-7-5-4-6-8-21)36-19-30(38)27(35)16-23-13-24(33)17-25(34)14-23/h4-10,13-15,17,27-28,30,36,38H,11-12,16,18-20,35H2,1-3H3/t27?,28?,30-/m1/s1
InChIKeyCOIQHOYCSIXDBQ-BDCLJRGUSA-N
XLogP5.66
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70884041
[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
[4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinolin-1-yl] benzoate
CID 143107719
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)-3-amino-4-(3,5-difluorophenyl)-1-[[7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-ol
CID 59365392
(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
benzyl 6-ethyl-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142904428
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163342101
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
tert-butyl N-[1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1-oxo-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 143107694
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 69471488
(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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 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) is benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)Cc1ccc2c(c1)C(NC[C@@H](O)C(N)Cc1cc(F)cc(F)c1)CCN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is COIQHOYCSIXDBQ-BDCLJRGUSA-N. The full InChI is InChI=1S/C32H39F2N3O3/c1-32(2,3)18-22-9-10-29-26(15-22)28(11-12-37(29)31(39)40-20-21-7-5-4-6-8-21)36-19-30(38)27(35)16-23-13-24(33)17-25(34)14-23/h4-10,13-15,17,27-28,30,36,38H,11-12,16,18-20,35H2,1-3H3/t27?,28?,30-/m1/s1.
What are the key properties of benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 551.68 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 70331010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).