About 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile (PubChem CID 23438045) has the molecular formula C35H34ClN5O2
and a molecular weight of 592.14 g/mol. Its IUPAC name is 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile |
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| PubChem CID | 23438045 |
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| Molecular Formula | C35H34ClN5O2 |
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| Molecular Weight | 592.14 g/mol |
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| Exact Mass | 591.24 |
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| IUPAC Name | 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile |
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| SMILES | N#Cc1cnc2cc(-c3ccc(CNCCCN4CCOCC4)cc3)ccc2c1Nc1ccc(Cc2ccoc2)c(Cl)c1 |
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| InChI | InChI=1S/C35H34ClN5O2/c36-33-20-31(8-6-29(33)18-26-10-15-43-24-26)40-35-30(21-37)23-39-34-19-28(7-9-32(34)35)27-4-2-25(3-5-27)22-38-11-1-12-41-13-16-42-17-14-41/h2-10,15,19-20,23-24,38H,1,11-14,16-18,22H2,(H,39,40) |
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| InChIKey | QCFNQVNACYWNHL-UHFFFAOYSA-N |
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| XLogP | 7.17 |
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| TPSA | 86.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.14 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 2 |
| 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 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile (CID 23438045) is 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3ccc(CNCCCN4CCOCC4)cc3)ccc2c1Nc1ccc(Cc2ccoc2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?
The InChIKey is QCFNQVNACYWNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN5O2/c36-33-20-31(8-6-29(33)18-26-10-15-43-24-26)40-35-30(21-37)23-39-34-19-28(7-9-32(34)35)27-4-2-25(3-5-27)22-38-11-1-12-41-13-16-42-17-14-41/h2-10,15,19-20,23-24,38H,1,11-14,16-18,22H2,(H,39,40).
What are the key properties of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile has a molecular weight of 592.14 g/mol, XLogP of 7.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).