N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide

C26H36N2O5 — CID 3591249

IUPACN-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide
SMILESO=C1CCCCC=CCC(CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCCC2CO1
InChIInChI=1S/C26H36N2O5/c29-17-16-27(19-21-10-5-4-6-11-21)24(30)18-22-12-7-2-1-3-8-14-25(31)33-20-23-13-9-15-28(23)26(22)32/h2,4-7,10-11,22-23,29H,1,3,8-9,12-20H2
InChIKeyNAZPLKTUINMPSO-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.07
Rot. Bonds6

About N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide

N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide (PubChem CID 3591249) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide
PubChem CID3591249
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC NameN-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide
SMILESO=C1CCCCC=CCC(CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCCC2CO1
InChIInChI=1S/C26H36N2O5/c29-17-16-27(19-21-10-5-4-6-11-21)24(30)18-22-12-7-2-1-3-8-14-25(31)33-20-23-13-9-15-28(23)26(22)32/h2,4-7,10-11,22-23,29H,1,3,8-9,12-20H2
InChIKeyNAZPLKTUINMPSO-UHFFFAOYSA-N
XLogP3.07
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(3R,9R,13S)-9-benzyl-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 6609018
N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
CID 5081476
2-[(3R,14S)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 6609514
N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6609381
N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6609377
N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6608782
N-benzyl-2-[(8R)-7,16-dioxo-17-oxa-6-azaspiro[4.13]octadec-10-en-8-yl]-N-(2-hydroxyethyl)acetamide
CID 6609485
N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
CID 3690775
N-benzyl-2-[3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 3316974
2-(2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 4055252
N-[(4-chlorophenyl)methyl]-2-[(3S,5E,12R)-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]acetamide
CID 70680406
3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 3515481

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide (CID 3591249) is N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide is O=C1CCCCC=CCC(CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCCC2CO1.
What is the InChIKey of N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide?
The InChIKey is NAZPLKTUINMPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5/c29-17-16-27(19-21-10-5-4-6-11-21)24(30)18-22-12-7-2-1-3-8-14-25(31)33-20-23-13-9-15-28(23)26(22)32/h2,4-7,10-11,22-23,29H,1,3,8-9,12-20H2.
What are the key properties of N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide has a molecular weight of 456.58 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 3591249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).