About methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate
methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate (PubChem CID 68971676) has the molecular formula C34H32N6O5S
and a molecular weight of 636.73 g/mol. Its IUPAC name is methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate.
Molecular Properties
| Compound Name | methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate |
|---|
| PubChem CID | 68971676 |
|---|
| Molecular Formula | C34H32N6O5S |
|---|
| Molecular Weight | 636.73 g/mol |
|---|
| Exact Mass | 636.22 |
|---|
| IUPAC Name | methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate |
|---|
| SMILES | COC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)c3ccccn3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
|---|
| InChI | InChI=1S/C34H32N6O5S/c1-45-34(42)40(26-14-6-3-7-15-26)37-33(41)31-27-16-8-9-17-29(27)36-32(25-12-4-2-5-13-25)28(31)24-38-20-22-39(23-21-38)46(43,44)30-18-10-11-19-35-30/h2-19H,20-24H2,1H3,(H,37,41) |
|---|
| InChIKey | NMBIKVOMWHIISA-UHFFFAOYSA-N |
|---|
| XLogP | 4.72 |
|---|
| TPSA | 125.04 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 636.73 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate 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 methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate?
The IUPAC name of methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate (CID 68971676) is methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate.
What is the SMILES notation for methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate?
The canonical SMILES for methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate is COC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)c3ccccn3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate?
The InChIKey is NMBIKVOMWHIISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O5S/c1-45-34(42)40(26-14-6-3-7-15-26)37-33(41)31-27-16-8-9-17-29(27)36-32(25-12-4-2-5-13-25)28(31)24-38-20-22-39(23-21-38)46(43,44)30-18-10-11-19-35-30/h2-19H,20-24H2,1H3,(H,37,41).
What are the key properties of methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate?
methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate has a molecular weight of 636.73 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate is sourced from PubChem (CID 68971676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).