benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate

C37H42N4O6 — CID 70105782

IUPACbenzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C37H42N4O6/c42-34-18-15-28-10-4-5-11-32(28)41(34)30-19-23-39(24-20-30)36(44)29-13-16-31(17-14-29)46-25-7-21-38-35(43)33-12-6-22-40(33)37(45)47-26-27-8-2-1-3-9-27/h1-5,8-11,13-14,16-17,30,33H,6-7,12,15,18-26H2,(H,38,43)/t33-/m1/s1
InChIKeyZYHYSGNYYJSQEB-MGBGTMOVSA-N
MW638.77 g/mol
LogP4.96
Rot. Bonds10

About benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70105782) has the molecular formula C37H42N4O6 and a molecular weight of 638.77 g/mol. Its IUPAC name is benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID70105782
Molecular FormulaC37H42N4O6
Molecular Weight638.77 g/mol
Exact Mass638.31
IUPAC Namebenzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C37H42N4O6/c42-34-18-15-28-10-4-5-11-32(28)41(34)30-19-23-39(24-20-30)36(44)29-13-16-31(17-14-29)46-25-7-21-38-35(43)33-12-6-22-40(33)37(45)47-26-27-8-2-1-3-9-27/h1-5,8-11,13-14,16-17,30,33H,6-7,12,15,18-26H2,(H,38,43)/t33-/m1/s1
InChIKeyZYHYSGNYYJSQEB-MGBGTMOVSA-N
XLogP4.96
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.77
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate (CID 70105782) is benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate is O=C(NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZYHYSGNYYJSQEB-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H42N4O6/c42-34-18-15-28-10-4-5-11-32(28)41(34)30-19-23-39(24-20-30)36(44)29-13-16-31(17-14-29)46-25-7-21-38-35(43)33-12-6-22-40(33)37(45)47-26-27-8-2-1-3-9-27/h1-5,8-11,13-14,16-17,30,33H,6-7,12,15,18-26H2,(H,38,43)/t33-/m1/s1.
What are the key properties of benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70105782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).