About (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
(3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 71192959) has the molecular formula C32H42N4O2
and a molecular weight of 514.71 g/mol. Its IUPAC name is (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone |
|---|
| PubChem CID | 71192959 |
|---|
| Molecular Formula | C32H42N4O2 |
|---|
| Molecular Weight | 514.71 g/mol |
|---|
| Exact Mass | 514.33 |
|---|
| IUPAC Name | (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone |
|---|
| SMILES | CCOc1ccc(CN2CCN(C3(C)CCN(C(=O)c4c(C)cncc4C)CC3)C[C@@H]2C)c2ccccc12 |
|---|
| InChI | InChI=1S/C32H42N4O2/c1-6-38-29-12-11-26(27-9-7-8-10-28(27)29)22-35-17-18-36(21-25(35)4)32(5)13-15-34(16-14-32)31(37)30-23(2)19-33-20-24(30)3/h7-12,19-20,25H,6,13-18,21-22H2,1-5H3/t25-/m0/s1 |
|---|
| InChIKey | TZVASVHMWARIJI-VWLOTQADSA-N |
|---|
| XLogP | 5.45 |
|---|
| TPSA | 48.91 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 514.71 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone 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 (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (CID 71192959) is (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is CCOc1ccc(CN2CCN(C3(C)CCN(C(=O)c4c(C)cncc4C)CC3)C[C@@H]2C)c2ccccc12.
What is the InChIKey of (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is TZVASVHMWARIJI-VWLOTQADSA-N. The full InChI is InChI=1S/C32H42N4O2/c1-6-38-29-12-11-26(27-9-7-8-10-28(27)29)22-35-17-18-36(21-25(35)4)32(5)13-15-34(16-14-32)31(37)30-23(2)19-33-20-24(30)3/h7-12,19-20,25H,6,13-18,21-22H2,1-5H3/t25-/m0/s1.
What are the key properties of (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
(3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 514.71 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-pyridinyl)-[4-[(3S)-4-[(4-ethoxynaphthalen-1-yl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 71192959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).