quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate

C26H25BrN4O5 — CID 118277844

IUPACquinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate
SMILESO=C(NCC1CC(Br)=NO1)[C@@H]1C[C@@H](c2ccccc2O)CN1C(=O)OCc1cnc2ccccc2c1
InChIInChI=1S/C26H25BrN4O5/c27-24-11-19(36-30-24)13-29-25(33)22-10-18(20-6-2-4-8-23(20)32)14-31(22)26(34)35-15-16-9-17-5-1-3-7-21(17)28-12-16/h1-9,12,18-19,22,32H,10-11,13-15H2,(H,29,33)/t18-,19?,22+/m1/s1
InChIKeyHZGSFJLHUBZDQM-VWIBBUNHSA-N
MW553.41 g/mol
LogP4.05
Rot. Bonds6

About quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate

quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 118277844) has the molecular formula C26H25BrN4O5 and a molecular weight of 553.41 g/mol. Its IUPAC name is quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namequinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate
PubChem CID118277844
Molecular FormulaC26H25BrN4O5
Molecular Weight553.41 g/mol
Exact Mass552.10
IUPAC Namequinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate
SMILESO=C(NCC1CC(Br)=NO1)[C@@H]1C[C@@H](c2ccccc2O)CN1C(=O)OCc1cnc2ccccc2c1
InChIInChI=1S/C26H25BrN4O5/c27-24-11-19(36-30-24)13-29-25(33)22-10-18(20-6-2-4-8-23(20)32)14-31(22)26(34)35-15-16-9-17-5-1-3-7-21(17)28-12-16/h1-9,12,18-19,22,32H,10-11,13-15H2,(H,29,33)/t18-,19?,22+/m1/s1
InChIKeyHZGSFJLHUBZDQM-VWIBBUNHSA-N
XLogP4.05
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 135189273
quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118722319
quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118277943
quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate
CID 11676943
quinolin-3-ylmethyl acetate
CID 101032812
N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 102548684
benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 10390214
quinolin-3-ylmethyl 4-(4-hydroxyphenyl)benzoate
CID 10832034
cis-(1R,3S)-5-(quinolin-3-ylmethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
CID 167873858
(2S,4R)-4-amino-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895156
benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025072
benzyl (2S,4S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126004418

Frequently Asked Questions

What is the IUPAC name of quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate (CID 118277844) is quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate is O=C(NCC1CC(Br)=NO1)[C@@H]1C[C@@H](c2ccccc2O)CN1C(=O)OCc1cnc2ccccc2c1.
What is the InChIKey of quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is HZGSFJLHUBZDQM-VWIBBUNHSA-N. The full InChI is InChI=1S/C26H25BrN4O5/c27-24-11-19(36-30-24)13-29-25(33)22-10-18(20-6-2-4-8-23(20)32)14-31(22)26(34)35-15-16-9-17-5-1-3-7-21(17)28-12-16/h1-9,12,18-19,22,32H,10-11,13-15H2,(H,29,33)/t18-,19?,22+/m1/s1.
What are the key properties of quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate?
quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 553.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118277844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).