benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate

C26H27N3O5 — CID 22867055

IUPACbenzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc2c(c3ccc(=O)[nH]c13)OC(CNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C2
InChIInChI=1S/C26H27N3O5/c1-16-12-18-13-19(34-24(18)20-9-10-22(30)28-23(16)20)14-27-25(31)21-8-5-11-29(21)26(32)33-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,19,21H,5,8,11,13-15H2,1H3,(H,27,31)(H,28,30)/t19?,21-/m0/s1
InChIKeyPFYRUFHENGLGQB-QWAKEFERSA-N
MW461.52 g/mol
LogP3.06
Rot. Bonds5

About benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 22867055) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID22867055
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Namebenzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc2c(c3ccc(=O)[nH]c13)OC(CNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C2
InChIInChI=1S/C26H27N3O5/c1-16-12-18-13-19(34-24(18)20-9-10-22(30)28-23(16)20)14-27-25(31)21-8-5-11-29(21)26(32)33-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,19,21H,5,8,11,13-15H2,1H3,(H,27,31)(H,28,30)/t19?,21-/m0/s1
InChIKeyPFYRUFHENGLGQB-QWAKEFERSA-N
XLogP3.06
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 22867055) is benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate is Cc1cc2c(c3ccc(=O)[nH]c13)OC(CNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PFYRUFHENGLGQB-QWAKEFERSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-16-12-18-13-19(34-24(18)20-9-10-22(30)28-23(16)20)14-27-25(31)21-8-5-11-29(21)26(32)33-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,19,21H,5,8,11,13-15H2,1H3,(H,27,31)(H,28,30)/t19?,21-/m0/s1.
What are the key properties of benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(5-methyl-7-oxo-3,6-dihydro-2H-furo[2,3-f]quinolin-2-yl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22867055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).