formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile

C22H20N4O4 — CID 166599653

IUPACformic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile
SMILESCOc1ccc(C2CN(C(=O)c3cccc(C#N)c3)Cc3[nH]cnc32)cc1.O=CO
InChIInChI=1S/C21H18N4O2.CH2O2/c1-27-17-7-5-15(6-8-17)18-11-25(12-19-20(18)24-13-23-19)21(26)16-4-2-3-14(9-16)10-22;2-1-3/h2-9,13,18H,11-12H2,1H3,(H,23,24);1H,(H,2,3)
InChIKeyANCMDCXZCWQBBF-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.78
Rot. Bonds3

About formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile

formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile (PubChem CID 166599653) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Nameformic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile
PubChem CID166599653
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Nameformic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile
SMILESCOc1ccc(C2CN(C(=O)c3cccc(C#N)c3)Cc3[nH]cnc32)cc1.O=CO
InChIInChI=1S/C21H18N4O2.CH2O2/c1-27-17-7-5-15(6-8-17)18-11-25(12-19-20(18)24-13-23-19)21(26)16-4-2-3-14(9-16)10-22;2-1-3/h2-9,13,18H,11-12H2,1H3,(H,23,24);1H,(H,2,3)
InChIKeyANCMDCXZCWQBBF-UHFFFAOYSA-N
XLogP2.78
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-methoxy-4-pyridinyl)methanone
CID 164700123
(3-fluoro-5-methylphenyl)-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 165427708
1H-indol-6-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 164692468
methyl 5-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate
CID 164695539
(3-hydroxy-2-pyridinyl)-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 165427122
3,4-dihydro-2H-chromen-6-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid
CID 171322513
formic acid;3-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]-1H-pyridin-2-one
CID 171322404
1,3-dihydro-2-benzofuran-4-yl-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid
CID 166598641
1,3-benzoxazol-2-yl-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 165418997
(3-methylsulfanylphenyl)-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 164698728
(2-ethyl-5-methylpyrazol-3-yl)-[7-(3-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;formic acid
CID 166598227
[3-(difluoromethoxy)phenyl]-[7-(3-hydroxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 164696159

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile?
The IUPAC name of formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile (CID 166599653) is formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile.
What is the SMILES notation for formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile?
The canonical SMILES for formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile is COc1ccc(C2CN(C(=O)c3cccc(C#N)c3)Cc3[nH]cnc32)cc1.O=CO.
What is the InChIKey of formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile?
The InChIKey is ANCMDCXZCWQBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2.CH2O2/c1-27-17-7-5-15(6-8-17)18-11-25(12-19-20(18)24-13-23-19)21(26)16-4-2-3-14(9-16)10-22;2-1-3/h2-9,13,18H,11-12H2,1H3,(H,23,24);1H,(H,2,3).
What are the key properties of formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile?
formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile has a molecular weight of 404.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[7-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile is sourced from PubChem (CID 166599653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).