2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol

C27H25ClN6O — CID 44613353

IUPAC2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C27H25ClN6O/c28-19-5-7-21-22(9-10-29-25(21)16-19)30-20-6-8-26(35)18(15-20)17-33-11-13-34(14-12-33)27-31-23-3-1-2-4-24(23)32-27/h1-10,15-16,35H,11-14,17H2,(H,29,30)(H,31,32)
InChIKeyIVVPIKWHPIKBDE-UHFFFAOYSA-N
MW484.99 g/mol
LogP5.54
Rot. Bonds5

About 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol

2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol (PubChem CID 44613353) has the molecular formula C27H25ClN6O and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol.

Molecular Properties

Compound Name2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol
PubChem CID44613353
Molecular FormulaC27H25ClN6O
Molecular Weight484.99 g/mol
Exact Mass484.18
IUPAC Name2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol
SMILESOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C27H25ClN6O/c28-19-5-7-21-22(9-10-29-25(21)16-19)30-20-6-8-26(35)18(15-20)17-33-11-13-34(14-12-33)27-31-23-3-1-2-4-24(23)32-27/h1-10,15-16,35H,11-14,17H2,(H,29,30)(H,31,32)
InChIKeyIVVPIKWHPIKBDE-UHFFFAOYSA-N
XLogP5.54
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol?
The IUPAC name of 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol (CID 44613353) is 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol.
What is the SMILES notation for 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol?
The canonical SMILES for 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol is Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol?
The InChIKey is IVVPIKWHPIKBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O/c28-19-5-7-21-22(9-10-29-25(21)16-19)30-20-6-8-26(35)18(15-20)17-33-11-13-34(14-12-33)27-31-23-3-1-2-4-24(23)32-27/h1-10,15-16,35H,11-14,17H2,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol?
2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol has a molecular weight of 484.99 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol is sourced from PubChem (CID 44613353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).