About tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate
tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 147091018) has the molecular formula C29H39N3O7S
and a molecular weight of 573.71 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate |
|---|
| PubChem CID | 147091018 |
|---|
| Molecular Formula | C29H39N3O7S |
|---|
| Molecular Weight | 573.71 g/mol |
|---|
| Exact Mass | 573.25 |
|---|
| IUPAC Name | tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate |
|---|
| SMILES | CC(C)(C)OC(=O)N1CCC(CO)(N2CCN(Cc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1 |
|---|
| InChI | InChI=1S/C29H39N3O7S/c1-28(2,3)39-27(34)31-12-10-29(20-33,11-13-31)32-16-14-30(15-17-32)19-22-4-6-23(7-5-22)40(35,36)24-8-9-25-26(18-24)38-21-37-25/h4-9,18,33H,10-17,19-21H2,1-3H3 |
|---|
| InChIKey | BIUSKJYKGOBCRL-UHFFFAOYSA-N |
|---|
| XLogP | 3.13 |
|---|
| TPSA | 108.85 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 573.71 |
| LogP ≤ 5 | 3.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate 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 tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate (CID 147091018) is tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(N2CCN(Cc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is BIUSKJYKGOBCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7S/c1-28(2,3)39-27(34)31-12-10-29(20-33,11-13-31)32-16-14-30(15-17-32)19-22-4-6-23(7-5-22)40(35,36)24-8-9-25-26(18-24)38-21-37-25/h4-9,18,33H,10-17,19-21H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 573.71 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 147091018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).