(2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate

C18H18N2O2 — CID 2904443

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)c3cccnc3)cc21
InChIInChI=1S/C18H18N2O2/c1-12-10-18(2,3)20-16-7-6-14(9-15(12)16)22-17(21)13-5-4-8-19-11-13/h4-11,20H,1-3H3
InChIKeyKHWYKLGSCKHCET-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.91
Rot. Bonds2

About (2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate

(2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate (PubChem CID 2904443) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate
PubChem CID2904443
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)c3cccnc3)cc21
InChIInChI=1S/C18H18N2O2/c1-12-10-18(2,3)20-16-7-6-14(9-15(12)16)22-17(21)13-5-4-8-19-11-13/h4-11,20H,1-3H3
InChIKeyKHWYKLGSCKHCET-UHFFFAOYSA-N
XLogP3.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate (CID 2904443) is (2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate is CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccnc3)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate?
The InChIKey is KHWYKLGSCKHCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-10-18(2,3)20-16-7-6-14(9-15(12)16)22-17(21)13-5-4-8-19-11-13/h4-11,20H,1-3H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate?
(2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate is sourced from PubChem (CID 2904443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).