About N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide
N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide (PubChem CID 14747711) has the molecular formula C30H47N3O4
and a molecular weight of 513.72 g/mol. Its IUPAC name is N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide.
Molecular Properties
| Compound Name | N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide |
|---|
| PubChem CID | 14747711 |
|---|
| Molecular Formula | C30H47N3O4 |
|---|
| Molecular Weight | 513.72 g/mol |
|---|
| Exact Mass | 513.36 |
|---|
| IUPAC Name | N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide |
|---|
| SMILES | CCN(CC)C[C@H](CO)N(CC1CCCCCCC1)C(=O)CCCCOc1ccc2[nH]c(=O)ccc2c1 |
|---|
| InChI | InChI=1S/C30H47N3O4/c1-3-32(4-2)22-26(23-34)33(21-24-12-8-6-5-7-9-13-24)30(36)14-10-11-19-37-27-16-17-28-25(20-27)15-18-29(35)31-28/h15-18,20,24,26,34H,3-14,19,21-23H2,1-2H3,(H,31,35)/t26-/m1/s1 |
|---|
| InChIKey | BBLNXHMKPSZOJE-AREMUKBSSA-N |
|---|
| XLogP | 4.97 |
|---|
| TPSA | 85.87 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 513.72 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The IUPAC name of N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide (CID 14747711) is N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide.
What is the SMILES notation for N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The canonical SMILES for N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide is CCN(CC)C[C@H](CO)N(CC1CCCCCCC1)C(=O)CCCCOc1ccc2[nH]c(=O)ccc2c1.
What is the InChIKey of N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
The InChIKey is BBLNXHMKPSZOJE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H47N3O4/c1-3-32(4-2)22-26(23-34)33(21-24-12-8-6-5-7-9-13-24)30(36)14-10-11-19-37-27-16-17-28-25(20-27)15-18-29(35)31-28/h15-18,20,24,26,34H,3-14,19,21-23H2,1-2H3,(H,31,35)/t26-/m1/s1.
What are the key properties of N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide?
N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide has a molecular weight of 513.72 g/mol, XLogP of 4.97, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylmethyl)-N-[(2R)-1-(diethylamino)-3-hydroxypropan-2-yl]-5-[(2-oxo-1H-quinolin-6-yl)oxy]pentanamide is sourced from PubChem (CID 14747711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).