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

C29H24N4O4 — CID 129031839

IUPACN-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccc(OC)c(C)c4)cc3)c3cnccc32)c1
InChIInChI=1S/C29H24N4O4/c1-4-28(34)31-20-6-5-7-22(17-20)33-25-14-15-30-18-26(25)32(29(33)35)21-8-10-23(11-9-21)37-24-12-13-27(36-3)19(2)16-24/h4-18H,1H2,2-3H3,(H,31,34)
InChIKeyHKELHWFEFGZZHI-UHFFFAOYSA-N
MW492.54 g/mol
LogP5.41
Rot. Bonds7

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

N-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 129031839) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
PubChem CID129031839
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC NameN-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccc(OC)c(C)c4)cc3)c3cnccc32)c1
InChIInChI=1S/C29H24N4O4/c1-4-28(34)31-20-6-5-7-22(17-20)33-25-14-15-30-18-26(25)32(29(33)35)21-8-10-23(11-9-21)37-24-12-13-27(36-3)19(2)16-24/h4-18H,1H2,2-3H3,(H,31,34)
InChIKeyHKELHWFEFGZZHI-UHFFFAOYSA-N
XLogP5.41
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide (CID 129031839) is N-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccc(OC)c(C)c4)cc3)c3cnccc32)c1.
What is the InChIKey of N-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is HKELHWFEFGZZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c1-4-28(34)31-20-6-5-7-22(17-20)33-25-14-15-30-18-26(25)32(29(33)35)21-8-10-23(11-9-21)37-24-12-13-27(36-3)19(2)16-24/h4-18H,1H2,2-3H3,(H,31,34).
What are the key properties of N-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 492.54 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(4-methoxy-3-methylphenoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 129031839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).