3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid

C22H34N2O4 — CID 110068566

IUPAC3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid
SMILESCCC(CC)N1CC(=O)NCCCCCOc2ccc(CCC(=O)O)cc2C1
InChIInChI=1S/C22H34N2O4/c1-3-19(4-2)24-15-18-14-17(9-11-22(26)27)8-10-20(18)28-13-7-5-6-12-23-21(25)16-24/h8,10,14,19H,3-7,9,11-13,15-16H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyKMWCNIIZJPYBGU-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.37
Rot. Bonds6

About 3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid

3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid (PubChem CID 110068566) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid.

Molecular Properties

Compound Name3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid
PubChem CID110068566
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid
SMILESCCC(CC)N1CC(=O)NCCCCCOc2ccc(CCC(=O)O)cc2C1
InChIInChI=1S/C22H34N2O4/c1-3-19(4-2)24-15-18-14-17(9-11-22(26)27)8-10-20(18)28-13-7-5-6-12-23-21(25)16-24/h8,10,14,19H,3-7,9,11-13,15-16H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyKMWCNIIZJPYBGU-UHFFFAOYSA-N
XLogP3.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid 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

3-[9-oxo-11-[(4-propan-2-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
CID 175656871
N-(2-methylpropyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
CID 155992449
N-cyclopropyl-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
CID 110070340
15-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110070324
(2S)-1-[3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 110071193
3-[11-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
CID 110068590
15-[3-[4-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110070336
N-(3-methyl-4-pyridinyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
CID 155992453
11-(2-ethylbutyl)-15-(3-hydroxypropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110073026
2-[3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoylamino]acetic acid
CID 110071198
3-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-(2-methylpropyl)propanamide
CID 110070377
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
CID 110071145

Frequently Asked Questions

What is the IUPAC name of 3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid?
The IUPAC name of 3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid (CID 110068566) is 3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid.
What is the SMILES notation for 3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid?
The canonical SMILES for 3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid is CCC(CC)N1CC(=O)NCCCCCOc2ccc(CCC(=O)O)cc2C1.
What is the InChIKey of 3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid?
The InChIKey is KMWCNIIZJPYBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-3-19(4-2)24-15-18-14-17(9-11-22(26)27)8-10-20(18)28-13-7-5-6-12-23-21(25)16-24/h8,10,14,19H,3-7,9,11-13,15-16H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid?
3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid has a molecular weight of 390.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-oxo-11-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanoic acid is sourced from PubChem (CID 110068566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).