2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol

C27H24ClN5O2 — CID 44613355

IUPAC2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C27H24ClN5O2/c28-19-5-7-21-22(9-10-29-24(21)16-19)30-20-6-8-25(34)18(15-20)17-32-11-13-33(14-12-32)27-31-23-3-1-2-4-26(23)35-27/h1-10,15-16,34H,11-14,17H2,(H,29,30)
InChIKeyWZTXLRAMMAHRLH-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.80
Rot. Bonds5

About 2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol

2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol (PubChem CID 44613355) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol.

Molecular Properties

Compound Name2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol
PubChem CID44613355
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C27H24ClN5O2/c28-19-5-7-21-22(9-10-29-24(21)16-19)30-20-6-8-25(34)18(15-20)17-32-11-13-33(14-12-32)27-31-23-3-1-2-4-26(23)35-27/h1-10,15-16,34H,11-14,17H2,(H,29,30)
InChIKeyWZTXLRAMMAHRLH-UHFFFAOYSA-N
XLogP5.80
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol?
The IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol (CID 44613355) is 2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol.
What is the SMILES notation for 2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol?
The canonical SMILES for 2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol is Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol?
The InChIKey is WZTXLRAMMAHRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c28-19-5-7-21-22(9-10-29-24(21)16-19)30-20-6-8-25(34)18(15-20)17-32-11-13-33(14-12-32)27-31-23-3-1-2-4-26(23)35-27/h1-10,15-16,34H,11-14,17H2,(H,29,30).
What are the key properties of 2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol?
2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol has a molecular weight of 485.98 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol is sourced from PubChem (CID 44613355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).