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

C20H19BrN4O4 — CID 11676943

IUPACquinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate
SMILESO=C(NCC1CC(Br)=NO1)C1=CCCN1C(=O)OCc1cnc2ccccc2c1
InChIInChI=1S/C20H19BrN4O4/c21-18-9-15(29-24-18)11-23-19(26)17-6-3-7-25(17)20(27)28-12-13-8-14-4-1-2-5-16(14)22-10-13/h1-2,4-6,8,10,15H,3,7,9,11-12H2,(H,23,26)
InChIKeyMKWVOBBSWSGJBW-UHFFFAOYSA-N
MW459.30 g/mol
LogP3.07
Rot. Bonds5

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

quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 11676943) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namequinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID11676943
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Namequinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate
SMILESO=C(NCC1CC(Br)=NO1)C1=CCCN1C(=O)OCc1cnc2ccccc2c1
InChIInChI=1S/C20H19BrN4O4/c21-18-9-15(29-24-18)11-23-19(26)17-6-3-7-25(17)20(27)28-12-13-8-14-4-1-2-5-16(14)22-10-13/h1-2,4-6,8,10,15H,3,7,9,11-12H2,(H,23,26)
InChIKeyMKWVOBBSWSGJBW-UHFFFAOYSA-N
XLogP3.07
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate (CID 11676943) is quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate is O=C(NCC1CC(Br)=NO1)C1=CCCN1C(=O)OCc1cnc2ccccc2c1.
What is the InChIKey of quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is MKWVOBBSWSGJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c21-18-9-15(29-24-18)11-23-19(26)17-6-3-7-25(17)20(27)28-12-13-8-14-4-1-2-5-16(14)22-10-13/h1-2,4-6,8,10,15H,3,7,9,11-12H2,(H,23,26).
What are the key properties of quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate?
quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 459.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11676943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).