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

C26H25BrN4O4 — CID 135189273

IUPACquinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESO=C(NCC1CC(Br)=NO1)C1CC(c2ccccc2)CN1C(=O)OCc1cnc2ccccc2c1
InChIInChI=1S/C26H25BrN4O4/c27-24-12-21(35-30-24)14-29-25(32)23-11-20(18-6-2-1-3-7-18)15-31(23)26(33)34-16-17-10-19-8-4-5-9-22(19)28-13-17/h1-10,13,20-21,23H,11-12,14-16H2,(H,29,32)
InChIKeyVYCBFNILEZPKIZ-UHFFFAOYSA-N
MW537.41 g/mol
LogP4.34
Rot. Bonds6

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

quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 135189273) has the molecular formula C26H25BrN4O4 and a molecular weight of 537.41 g/mol. Its IUPAC name is quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namequinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID135189273
Molecular FormulaC26H25BrN4O4
Molecular Weight537.41 g/mol
Exact Mass536.11
IUPAC Namequinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESO=C(NCC1CC(Br)=NO1)C1CC(c2ccccc2)CN1C(=O)OCc1cnc2ccccc2c1
InChIInChI=1S/C26H25BrN4O4/c27-24-12-21(35-30-24)14-29-25(32)23-11-20(18-6-2-1-3-7-18)15-31(23)26(33)34-16-17-10-19-8-4-5-9-22(19)28-13-17/h1-10,13,20-21,23H,11-12,14-16H2,(H,29,32)
InChIKeyVYCBFNILEZPKIZ-UHFFFAOYSA-N
XLogP4.34
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 69244687
quinolin-3-ylmethyl acetate
CID 101032812
1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylurea
CID 11150668
cis-(1R,3S)-5-(quinolin-3-ylmethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
CID 167873858
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
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253
benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025072
benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 146096092

Frequently Asked Questions

What is the IUPAC name of quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate (CID 135189273) is quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate is O=C(NCC1CC(Br)=NO1)C1CC(c2ccccc2)CN1C(=O)OCc1cnc2ccccc2c1.
What is the InChIKey of quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is VYCBFNILEZPKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O4/c27-24-12-21(35-30-24)14-29-25(32)23-11-20(18-6-2-1-3-7-18)15-31(23)26(33)34-16-17-10-19-8-4-5-9-22(19)28-13-17/h1-10,13,20-21,23H,11-12,14-16H2,(H,29,32).
What are the key properties of quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate?
quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 537.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135189273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).