2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid

C27H25N3O4 — CID 10527743

IUPAC2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(=C(C(=O)O)C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C27H25N3O4/c1-4-21-29-24-16(2)14-17(3)28-25(24)30(21)15-18-10-12-20(13-11-18)22(19-8-6-5-7-9-19)23(26(31)32)27(33)34/h5-14H,4,15H2,1-3H3,(H,31,32)(H,33,34)
InChIKeySHLABPLFISAJBE-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.63
Rot. Bonds7

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

2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid (PubChem CID 10527743) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid
PubChem CID10527743
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(=C(C(=O)O)C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C27H25N3O4/c1-4-21-29-24-16(2)14-17(3)28-25(24)30(21)15-18-10-12-20(13-11-18)22(19-8-6-5-7-9-19)23(26(31)32)27(33)34/h5-14H,4,15H2,1-3H3,(H,31,32)(H,33,34)
InChIKeySHLABPLFISAJBE-UHFFFAOYSA-N
XLogP4.63
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid?
The IUPAC name of 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid (CID 10527743) is 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid.
What is the SMILES notation for 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid?
The canonical SMILES for 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(=C(C(=O)O)C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid?
The InChIKey is SHLABPLFISAJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-4-21-29-24-16(2)14-17(3)28-25(24)30(21)15-18-10-12-20(13-11-18)22(19-8-6-5-7-9-19)23(26(31)32)27(33)34/h5-14H,4,15H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid?
2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid has a molecular weight of 455.51 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]propanedioic acid is sourced from PubChem (CID 10527743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).