About tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate
tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate (PubChem CID 11135091) has the molecular formula C26H39ClN6O3
and a molecular weight of 519.09 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate |
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| PubChem CID | 11135091 |
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| Molecular Formula | C26H39ClN6O3 |
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| Molecular Weight | 519.09 g/mol |
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| Exact Mass | 518.28 |
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| IUPAC Name | tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 |
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| InChI | InChI=1S/C26H39ClN6O3/c1-26(2,3)36-25(35)31-19-24(34)30-10-5-13-33-16-14-32(15-17-33)12-4-9-28-22-8-11-29-23-18-20(27)6-7-21(22)23/h6-8,11,18H,4-5,9-10,12-17,19H2,1-3H3,(H,28,29)(H,30,34)(H,31,35) |
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| InChIKey | SKOOWXKYRWAFOE-UHFFFAOYSA-N |
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| XLogP | 3.34 |
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| TPSA | 98.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.09 |
| LogP ≤ 5 | 3.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate (CID 11135091) is tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate?
The InChIKey is SKOOWXKYRWAFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN6O3/c1-26(2,3)36-25(35)31-19-24(34)30-10-5-13-33-16-14-32(15-17-33)12-4-9-28-22-8-11-29-23-18-20(27)6-7-21(22)23/h6-8,11,18H,4-5,9-10,12-17,19H2,1-3H3,(H,28,29)(H,30,34)(H,31,35).
What are the key properties of tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate has a molecular weight of 519.09 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 11135091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).