(Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid

C26H25N3O2 — CID 10525685

IUPAC(Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C(=C\C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-4-23-28-25-17(2)14-18(3)27-26(25)29(23)16-19-10-12-21(13-11-19)22(15-24(30)31)20-8-6-5-7-9-20/h5-15H,4,16H2,1-3H3,(H,30,31)/b22-15-
InChIKeyVFBADBYLLKOJDE-JCMHNJIXSA-N
MW411.51 g/mol
LogP5.18
Rot. Bonds6

About (Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid

(Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid (PubChem CID 10525685) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid
PubChem CID10525685
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C(=C\C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-4-23-28-25-17(2)14-18(3)27-26(25)29(23)16-19-10-12-21(13-11-19)22(15-24(30)31)20-8-6-5-7-9-20/h5-15H,4,16H2,1-3H3,(H,30,31)/b22-15-
InChIKeyVFBADBYLLKOJDE-JCMHNJIXSA-N
XLogP5.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid (CID 10525685) is (Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C(=C\C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid?
The InChIKey is VFBADBYLLKOJDE-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-4-23-28-25-17(2)14-18(3)27-26(25)29(23)16-19-10-12-21(13-11-19)22(15-24(30)31)20-8-6-5-7-9-20/h5-15H,4,16H2,1-3H3,(H,30,31)/b22-15-.
What are the key properties of (Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid?
(Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid has a molecular weight of 411.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylprop-2-enoic acid is sourced from PubChem (CID 10525685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).