2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol

C22H21N3OS — CID 2949438

IUPAC2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol
SMILESCc1cccc(NC(c2ccc(C)s2)c2ccc3ccc(C)nc3c2O)n1
InChIInChI=1S/C22H21N3OS/c1-13-5-4-6-19(23-13)25-21(18-12-8-15(3)27-18)17-11-10-16-9-7-14(2)24-20(16)22(17)26/h4-12,21,26H,1-3H3,(H,23,25)
InChIKeyXRBPURWCUNERFH-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.52
Rot. Bonds4

About 2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol

2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol (PubChem CID 2949438) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol
PubChem CID2949438
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol
SMILESCc1cccc(NC(c2ccc(C)s2)c2ccc3ccc(C)nc3c2O)n1
InChIInChI=1S/C22H21N3OS/c1-13-5-4-6-19(23-13)25-21(18-12-8-15(3)27-18)17-11-10-16-9-7-14(2)24-20(16)22(17)26/h4-12,21,26H,1-3H3,(H,23,25)
InChIKeyXRBPURWCUNERFH-UHFFFAOYSA-N
XLogP5.52
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol?
The IUPAC name of 2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol (CID 2949438) is 2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol.
What is the SMILES notation for 2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol?
The canonical SMILES for 2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol is Cc1cccc(NC(c2ccc(C)s2)c2ccc3ccc(C)nc3c2O)n1.
What is the InChIKey of 2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol?
The InChIKey is XRBPURWCUNERFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-13-5-4-6-19(23-13)25-21(18-12-8-15(3)27-18)17-11-10-16-9-7-14(2)24-20(16)22(17)26/h4-12,21,26H,1-3H3,(H,23,25).
What are the key properties of 2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol?
2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol has a molecular weight of 375.50 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[[(6-methyl-2-pyridinyl)amino]-(5-methylthiophen-2-yl)methyl]quinolin-8-ol is sourced from PubChem (CID 2949438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).