About (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
(1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate (PubChem CID 71506616) has the molecular formula C34H34FN5O4
and a molecular weight of 595.68 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate.
Molecular Properties
| Compound Name | (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate |
|---|
| PubChem CID | 71506616 |
|---|
| Molecular Formula | C34H34FN5O4 |
|---|
| Molecular Weight | 595.68 g/mol |
|---|
| Exact Mass | 595.26 |
|---|
| IUPAC Name | (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate |
|---|
| SMILES | CN1CCC(OC(=O)Cc2ccc(NC(=O)c3cccc(-c4cc(C(=O)Nc5ccncc5F)ccc4CN)c3)cc2)CC1 |
|---|
| InChI | InChI=1S/C34H34FN5O4/c1-40-15-12-28(13-16-40)44-32(41)17-22-5-9-27(10-6-22)38-33(42)24-4-2-3-23(18-24)29-19-25(7-8-26(29)20-36)34(43)39-31-11-14-37-21-30(31)35/h2-11,14,18-19,21,28H,12-13,15-17,20,36H2,1H3,(H,38,42)(H,37,39,43) |
|---|
| InChIKey | MTHCVKWAIVCBAE-UHFFFAOYSA-N |
|---|
| XLogP | 5.03 |
|---|
| TPSA | 126.65 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 595.68 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]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 (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate (CID 71506616) is (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate is CN1CCC(OC(=O)Cc2ccc(NC(=O)c3cccc(-c4cc(C(=O)Nc5ccncc5F)ccc4CN)c3)cc2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate?
The InChIKey is MTHCVKWAIVCBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O4/c1-40-15-12-28(13-16-40)44-32(41)17-22-5-9-27(10-6-22)38-33(42)24-4-2-3-23(18-24)29-19-25(7-8-26(29)20-36)34(43)39-31-11-14-37-21-30(31)35/h2-11,14,18-19,21,28H,12-13,15-17,20,36H2,1H3,(H,38,42)(H,37,39,43).
What are the key properties of (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate?
(1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate has a molecular weight of 595.68 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 71506616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).