About [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate
[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate (PubChem CID 44563995) has the molecular formula C31H40ClN7O3
and a molecular weight of 594.16 g/mol. Its IUPAC name is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate.
Molecular Properties
| Compound Name | [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate |
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| PubChem CID | 44563995 |
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| Molecular Formula | C31H40ClN7O3 |
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| Molecular Weight | 594.16 g/mol |
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| Exact Mass | 593.29 |
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| IUPAC Name | [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate |
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| SMILES | O=C(CN1CCCCC1)Nc1cc(COC(=O)NCCCN2CCNCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1 |
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| InChI | InChI=1S/C31H40ClN7O3/c32-24-5-6-27-28(7-9-34-29(27)19-24)36-25-17-23(18-26(20-25)37-30(40)21-39-12-2-1-3-13-39)22-42-31(41)35-8-4-14-38-15-10-33-11-16-38/h5-7,9,17-20,33H,1-4,8,10-16,21-22H2,(H,34,36)(H,35,41)(H,37,40) |
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| InChIKey | FBPYLFOGJJZAHD-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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| TPSA | 110.86 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 594.16 |
| LogP ≤ 5 | 4.58 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate?
The IUPAC name of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate (CID 44563995) is [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate.
What is the SMILES notation for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate?
The canonical SMILES for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate is O=C(CN1CCCCC1)Nc1cc(COC(=O)NCCCN2CCNCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate?
The InChIKey is FBPYLFOGJJZAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O3/c32-24-5-6-27-28(7-9-34-29(27)19-24)36-25-17-23(18-26(20-25)37-30(40)21-39-12-2-1-3-13-39)22-42-31(41)35-8-4-14-38-15-10-33-11-16-38/h5-7,9,17-20,33H,1-4,8,10-16,21-22H2,(H,34,36)(H,35,41)(H,37,40).
What are the key properties of [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate?
[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate has a molecular weight of 594.16 g/mol, XLogP of 4.58, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate is sourced from PubChem (CID 44563995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).