[(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate

C32H50N2O3 — CID 91395007

IUPAC[(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate
SMILESCCCCCC[C@H](CC=CCCCCCCCC(=O)N1C[C@@H]2C[C@H]1CN2C)OC(=O)Cc1ccccc1
InChIInChI=1S/C32H50N2O3/c1-3-4-5-15-20-30(37-32(36)23-27-18-13-12-14-19-27)21-16-10-8-6-7-9-11-17-22-31(35)34-26-28-24-29(34)25-33(28)2/h10,12-14,16,18-19,28-30H,3-9,11,15,17,20-26H2,1-2H3/t28-,29-,30+/m0/s1
InChIKeyIUDDOKMHWOAGAK-OIFRRMEBSA-N
MW510.76 g/mol
LogP6.70
Rot. Bonds18

About [(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate

[(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate (PubChem CID 91395007) has the molecular formula C32H50N2O3 and a molecular weight of 510.76 g/mol. Its IUPAC name is [(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate
PubChem CID91395007
Molecular FormulaC32H50N2O3
Molecular Weight510.76 g/mol
Exact Mass510.38
IUPAC Name[(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate
SMILESCCCCCC[C@H](CC=CCCCCCCCC(=O)N1C[C@@H]2C[C@H]1CN2C)OC(=O)Cc1ccccc1
InChIInChI=1S/C32H50N2O3/c1-3-4-5-15-20-30(37-32(36)23-27-18-13-12-14-19-27)21-16-10-8-6-7-9-11-17-22-31(35)34-26-28-24-29(34)25-33(28)2/h10,12-14,16,18-19,28-30H,3-9,11,15,17,20-26H2,1-2H3/t28-,29-,30+/m0/s1
InChIKeyIUDDOKMHWOAGAK-OIFRRMEBSA-N
XLogP6.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate
CID 142469277
[2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate
CID 135012358
[(Z,7R)-18-[(4-hydroxy-3-methoxyphenyl)methylamino]-18-oxooctadec-9-en-7-yl] 2-phenylacetate
CID 25171466
(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
4-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134728953
4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid
CID 134759813

Frequently Asked Questions

What is the IUPAC name of [(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate?
The IUPAC name of [(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate (CID 91395007) is [(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate.
What is the SMILES notation for [(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate?
The canonical SMILES for [(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate is CCCCCC[C@H](CC=CCCCCCCCC(=O)N1C[C@@H]2C[C@H]1CN2C)OC(=O)Cc1ccccc1.
What is the InChIKey of [(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate?
The InChIKey is IUDDOKMHWOAGAK-OIFRRMEBSA-N. The full InChI is InChI=1S/C32H50N2O3/c1-3-4-5-15-20-30(37-32(36)23-27-18-13-12-14-19-27)21-16-10-8-6-7-9-11-17-22-31(35)34-26-28-24-29(34)25-33(28)2/h10,12-14,16,18-19,28-30H,3-9,11,15,17,20-26H2,1-2H3/t28-,29-,30+/m0/s1.
What are the key properties of [(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate?
[(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate has a molecular weight of 510.76 g/mol, XLogP of 6.70, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate is sourced from PubChem (CID 91395007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).