[(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate

C26H29N3O4 — CID 142644199

IUPAC[(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate
SMILESCCC=CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C26H29N3O4/c1-2-3-5-12-19(25(27)31)16-23(30)24(15-18-10-6-4-7-11-18)33-26(32)22-17-28-20-13-8-9-14-21(20)29-22/h3-11,13-14,17,19,23-24,30H,2,12,15-16H2,1H3,(H2,27,31)/t19-,23+,24+/m1/s1
InChIKeyLGFQKJMMJPYAJB-YGOYIFOWSA-N
MW447.54 g/mol
LogP3.61
Rot. Bonds11

About [(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate

[(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate (PubChem CID 142644199) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is [(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate
PubChem CID142644199
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name[(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate
SMILESCCC=CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C26H29N3O4/c1-2-3-5-12-19(25(27)31)16-23(30)24(15-18-10-6-4-7-11-18)33-26(32)22-17-28-20-13-8-9-14-21(20)29-22/h3-11,13-14,17,19,23-24,30H,2,12,15-16H2,1H3,(H2,27,31)/t19-,23+,24+/m1/s1
InChIKeyLGFQKJMMJPYAJB-YGOYIFOWSA-N
XLogP3.61
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate?
The IUPAC name of [(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate (CID 142644199) is [(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate is CCC=CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2ccccc2n1)C(N)=O.
What is the InChIKey of [(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate?
The InChIKey is LGFQKJMMJPYAJB-YGOYIFOWSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-2-3-5-12-19(25(27)31)16-23(30)24(15-18-10-6-4-7-11-18)33-26(32)22-17-28-20-13-8-9-14-21(20)29-22/h3-11,13-14,17,19,23-24,30H,2,12,15-16H2,1H3,(H2,27,31)/t19-,23+,24+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate?
[(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-carbamoyl-3-hydroxy-1-phenyldec-7-en-2-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 142644199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).