About tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56662693) has the molecular formula C30H45N5O3
and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate |
|---|
| PubChem CID | 56662693 |
|---|
| Molecular Formula | C30H45N5O3 |
|---|
| Molecular Weight | 523.72 g/mol |
|---|
| Exact Mass | 523.35 |
|---|
| IUPAC Name | tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate |
|---|
| SMILES | CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(CCN)CC3)nc3ccccc23)CC1 |
|---|
| InChI | InChI=1S/C30H45N5O3/c1-30(2,3)38-29(37)33-20-23-10-8-22(9-11-23)19-32-28(36)25-18-27(34-26-7-5-4-6-24(25)26)35-16-13-21(12-15-31)14-17-35/h4-7,18,21-23H,8-17,19-20,31H2,1-3H3,(H,32,36)(H,33,37) |
|---|
| InChIKey | FKDMJCNLPMPQOZ-UHFFFAOYSA-N |
|---|
| XLogP | 4.86 |
|---|
| TPSA | 109.58 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 523.72 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]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 tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 56662693) is tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(CCN)CC3)nc3ccccc23)CC1.
What is the InChIKey of tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is FKDMJCNLPMPQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O3/c1-30(2,3)38-29(37)33-20-23-10-8-22(9-11-23)19-32-28(36)25-18-27(34-26-7-5-4-6-24(25)26)35-16-13-21(12-15-31)14-17-35/h4-7,18,21-23H,8-17,19-20,31H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 523.72 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[2-[4-(2-aminoethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56662693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).