3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one

C28H28N4O4 — CID 129031943

IUPAC3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCCC(n2c(=O)n(-c3ccc(Oc4cccc(C)c4OC)cc3)c3cnccc32)C1
InChIInChI=1S/C28H28N4O4/c1-4-26(33)30-16-6-8-21(18-30)32-23-14-15-29-17-24(23)31(28(32)34)20-10-12-22(13-11-20)36-25-9-5-7-19(2)27(25)35-3/h4-5,7,9-15,17,21H,1,6,8,16,18H2,2-3H3
InChIKeyUXEQXWFJHSLINQ-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.65
Rot. Bonds6

About 3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one

3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 129031943) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID129031943
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCCC(n2c(=O)n(-c3ccc(Oc4cccc(C)c4OC)cc3)c3cnccc32)C1
InChIInChI=1S/C28H28N4O4/c1-4-26(33)30-16-6-8-21(18-30)32-23-14-15-29-17-24(23)31(28(32)34)20-10-12-22(13-11-20)36-25-9-5-7-19(2)27(25)35-3/h4-5,7,9-15,17,21H,1,6,8,16,18H2,2-3H3
InChIKeyUXEQXWFJHSLINQ-UHFFFAOYSA-N
XLogP4.65
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
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 3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one (CID 129031943) is 3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCCC(n2c(=O)n(-c3ccc(Oc4cccc(C)c4OC)cc3)c3cnccc32)C1.
What is the InChIKey of 3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is UXEQXWFJHSLINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-4-26(33)30-16-6-8-21(18-30)32-23-14-15-29-17-24(23)31(28(32)34)20-10-12-22(13-11-20)36-25-9-5-7-19(2)27(25)35-3/h4-5,7,9-15,17,21H,1,6,8,16,18H2,2-3H3.
What are the key properties of 3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 484.56 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxy-3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).