N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

C28H22N4O3 — CID 129032023

IUPACN-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3cccc(Oc4ccc(C)cc4)c3)c3cnccc32)c1
InChIInChI=1S/C28H22N4O3/c1-3-27(33)30-20-6-4-7-21(16-20)31-25-14-15-29-18-26(25)32(28(31)34)22-8-5-9-24(17-22)35-23-12-10-19(2)11-13-23/h3-18H,1H2,2H3,(H,30,33)
InChIKeyCPFIDMDPSAIYSL-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.40
Rot. Bonds6

About N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 129032023) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
PubChem CID129032023
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC NameN-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3cccc(Oc4ccc(C)cc4)c3)c3cnccc32)c1
InChIInChI=1S/C28H22N4O3/c1-3-27(33)30-20-6-4-7-21(16-20)31-25-14-15-29-18-26(25)32(28(31)34)22-8-5-9-24(17-22)35-23-12-10-19(2)11-13-23/h3-18H,1H2,2H3,(H,30,33)
InChIKeyCPFIDMDPSAIYSL-UHFFFAOYSA-N
XLogP5.40
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
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-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 129032023) is N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3cccc(Oc4ccc(C)cc4)c3)c3cnccc32)c1.
What is the InChIKey of N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is CPFIDMDPSAIYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-3-27(33)30-20-6-4-7-21(16-20)31-25-14-15-29-18-26(25)32(28(31)34)22-8-5-9-24(17-22)35-23-12-10-19(2)11-13-23/h3-18H,1H2,2H3,(H,30,33).
What are the key properties of N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 462.51 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-(4-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129032023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).