About N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide
N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide (PubChem CID 158186664) has the molecular formula C30H40N6O2
and a molecular weight of 516.69 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide |
|---|
| PubChem CID | 158186664 |
|---|
| Molecular Formula | C30H40N6O2 |
|---|
| Molecular Weight | 516.69 g/mol |
|---|
| Exact Mass | 516.32 |
|---|
| IUPAC Name | N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide |
|---|
| SMILES | [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(N4CCN(CC)CC4)CCOCC3)nc2C2=CCC(C)(C)CC2)=N1 |
|---|
| InChI | InChI=1S/C30H40N6O2/c1-5-35-16-18-36(19-17-35)30(14-20-38-21-15-30)25-8-6-23(33-28(37)24-7-9-26(31-4)32-24)27(34-25)22-10-12-29(2,3)13-11-22/h6,8-10H,5,7,11-21H2,1-3H3,(H,33,37) |
|---|
| InChIKey | FZFIZFGCHAQVMM-UHFFFAOYSA-N |
|---|
| XLogP | 4.86 |
|---|
| TPSA | 74.42 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 516.69 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide 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 N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide (CID 158186664) is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(N4CCN(CC)CC4)CCOCC3)nc2C2=CCC(C)(C)CC2)=N1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide?
The InChIKey is FZFIZFGCHAQVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-5-35-16-18-36(19-17-35)30(14-20-38-21-15-30)25-8-6-23(33-28(37)24-7-9-26(31-4)32-24)27(34-25)22-10-12-29(2,3)13-11-22/h6,8-10H,5,7,11-21H2,1-3H3,(H,33,37).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[4-(4-ethylpiperazin-1-yl)oxan-4-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 158186664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).