N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide

C26H21N5O2 — CID 69052789

IUPACN-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIInChI=1S/C26H21N5O2/c1-4-25(32)30-20-6-9-23-22(12-20)26(18(13-27)14-29-23)31-19-7-10-24(16(2)11-19)33-21-8-5-17(3)28-15-21/h4-12,14-15H,1H2,2-3H3,(H,29,31)(H,30,32)
InChIKeyUQHWTTDZEAJERE-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.78
Rot. Bonds6

About N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide

N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide (PubChem CID 69052789) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide
PubChem CID69052789
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC NameN-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIInChI=1S/C26H21N5O2/c1-4-25(32)30-20-6-9-23-22(12-20)26(18(13-27)14-29-23)31-19-7-10-24(16(2)11-19)33-21-8-5-17(3)28-15-21/h4-12,14-15H,1H2,2-3H3,(H,29,31)(H,30,32)
InChIKeyUQHWTTDZEAJERE-UHFFFAOYSA-N
XLogP5.78
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide?
The IUPAC name of N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide (CID 69052789) is N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1.
What is the InChIKey of N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide?
The InChIKey is UQHWTTDZEAJERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-4-25(32)30-20-6-9-23-22(12-20)26(18(13-27)14-29-23)31-19-7-10-24(16(2)11-19)33-21-8-5-17(3)28-15-21/h4-12,14-15H,1H2,2-3H3,(H,29,31)(H,30,32).
What are the key properties of N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide?
N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide has a molecular weight of 435.49 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 69052789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).