About [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate
[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate (PubChem CID 59265805) has the molecular formula C30H32Cl2FN3O3
and a molecular weight of 572.51 g/mol. Its IUPAC name is [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate.
Molecular Properties
| Compound Name | [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate |
|---|
| PubChem CID | 59265805 |
|---|
| Molecular Formula | C30H32Cl2FN3O3 |
|---|
| Molecular Weight | 572.51 g/mol |
|---|
| Exact Mass | 571.18 |
|---|
| IUPAC Name | [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate |
|---|
| SMILES | CC(=O)OC[C@@H]1CN(C2CCN(C(=O)c3ccnc4ccc(F)cc34)CC2)CCC1Cc1ccc(Cl)c(Cl)c1 |
|---|
| InChI | InChI=1S/C30H32Cl2FN3O3/c1-19(37)39-18-22-17-36(11-7-21(22)14-20-2-4-27(31)28(32)15-20)24-8-12-35(13-9-24)30(38)25-6-10-34-29-5-3-23(33)16-26(25)29/h2-6,10,15-16,21-22,24H,7-9,11-14,17-18H2,1H3/t21?,22-/m0/s1 |
|---|
| InChIKey | TYECDGKVYUPZJZ-KEKNWZKVSA-N |
|---|
| XLogP | 6.03 |
|---|
| TPSA | 62.74 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 572.51 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate 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 [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate?
The IUPAC name of [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate (CID 59265805) is [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate.
What is the SMILES notation for [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate?
The canonical SMILES for [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate is CC(=O)OC[C@@H]1CN(C2CCN(C(=O)c3ccnc4ccc(F)cc34)CC2)CCC1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate?
The InChIKey is TYECDGKVYUPZJZ-KEKNWZKVSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O3/c1-19(37)39-18-22-17-36(11-7-21(22)14-20-2-4-27(31)28(32)15-20)24-8-12-35(13-9-24)30(38)25-6-10-34-29-5-3-23(33)16-26(25)29/h2-6,10,15-16,21-22,24H,7-9,11-14,17-18H2,1H3/t21?,22-/m0/s1.
What are the key properties of [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate?
[(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate has a molecular weight of 572.51 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(6-fluoroquinoline-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl acetate is sourced from PubChem (CID 59265805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).