2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C42H46N8O4 — CID 121302728

IUPAC2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(C2CC2)cc1.Cc1ccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)cc1
InChIInChI=1S/C22H24N4O2.C20H22N4O2/c1-25(13-16-2-4-17(5-3-16)18-6-7-18)10-11-26-14-21(24-15-26)20-12-19(22(27)28)8-9-23-20;1-15-3-5-16(6-4-15)12-23(2)9-10-24-13-19(22-14-24)18-11-17(20(25)26)7-8-21-18/h2-5,8-9,12,14-15,18H,6-7,10-11,13H2,1H3,(H,27,28);3-8,11,13-14H,9-10,12H2,1-2H3,(H,25,26)
InChIKeyJIISKCLVNFYETO-UHFFFAOYSA-N
MW726.88 g/mol
LogP6.74
Rot. Bonds15

About 2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 121302728) has the molecular formula C42H46N8O4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID121302728
Molecular FormulaC42H46N8O4
Molecular Weight726.88 g/mol
Exact Mass726.36
IUPAC Name2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(C2CC2)cc1.Cc1ccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)cc1
InChIInChI=1S/C22H24N4O2.C20H22N4O2/c1-25(13-16-2-4-17(5-3-16)18-6-7-18)10-11-26-14-21(24-15-26)20-12-19(22(27)28)8-9-23-20;1-15-3-5-16(6-4-15)12-23(2)9-10-24-13-19(22-14-24)18-11-17(20(25)26)7-8-21-18/h2-5,8-9,12,14-15,18H,6-7,10-11,13H2,1H3,(H,27,28);3-8,11,13-14H,9-10,12H2,1-2H3,(H,25,26)
InChIKeyJIISKCLVNFYETO-UHFFFAOYSA-N
XLogP6.74
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 121302728) is 2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(C2CC2)cc1.Cc1ccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)cc1.
What is the InChIKey of 2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is JIISKCLVNFYETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C20H22N4O2/c1-25(13-16-2-4-17(5-3-16)18-6-7-18)10-11-26-14-21(24-15-26)20-12-19(22(27)28)8-9-23-20;1-15-3-5-16(6-4-15)12-23(2)9-10-24-13-19(22-14-24)18-11-17(20(25)26)7-8-21-18/h2-5,8-9,12,14-15,18H,6-7,10-11,13H2,1H3,(H,27,28);3-8,11,13-14H,9-10,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 726.88 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 121302728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).