About 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone (PubChem CID 11627131) has the molecular formula C31H36N4O
and a molecular weight of 480.66 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone.
Molecular Properties
| Compound Name | 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone |
|---|
| PubChem CID | 11627131 |
|---|
| Molecular Formula | C31H36N4O |
|---|
| Molecular Weight | 480.66 g/mol |
|---|
| Exact Mass | 480.29 |
|---|
| IUPAC Name | 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone |
|---|
| SMILES | CC1CCN(c2ncc(C(=O)N3CCc4ccccc4C3)c(C3(c4ccccc4)CCCC3)n2)CC1 |
|---|
| InChI | InChI=1S/C31H36N4O/c1-23-13-18-34(19-14-23)30-32-21-27(29(36)35-20-15-24-9-5-6-10-25(24)22-35)28(33-30)31(16-7-8-17-31)26-11-3-2-4-12-26/h2-6,9-12,21,23H,7-8,13-20,22H2,1H3 |
|---|
| InChIKey | NRKNLBDNKZRCGU-UHFFFAOYSA-N |
|---|
| XLogP | 5.77 |
|---|
| TPSA | 49.33 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 480.66 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-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 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone (CID 11627131) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone is CC1CCN(c2ncc(C(=O)N3CCc4ccccc4C3)c(C3(c4ccccc4)CCCC3)n2)CC1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone?
The InChIKey is NRKNLBDNKZRCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c1-23-13-18-34(19-14-23)30-32-21-27(29(36)35-20-15-24-9-5-6-10-25(24)22-35)28(33-30)31(16-7-8-17-31)26-11-3-2-4-12-26/h2-6,9-12,21,23H,7-8,13-20,22H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone has a molecular weight of 480.66 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-methylpiperidin-1-yl)-4-(1-phenylcyclopentyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 11627131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).