3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid

C25H32N4O4 — CID 23768527

IUPAC3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(Cn2cnc3c2CN(C(=O)C2CC2)C(C(=O)NCCC(=O)O)C3)cc1
InChIInChI=1S/C25H32N4O4/c1-25(2,3)18-8-4-16(5-9-18)13-28-15-27-19-12-20(23(32)26-11-10-22(30)31)29(14-21(19)28)24(33)17-6-7-17/h4-5,8-9,15,17,20H,6-7,10-14H2,1-3H3,(H,26,32)(H,30,31)
InChIKeyFSOQUJDBUBRGOS-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.48
Rot. Bonds7

About 3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid

3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid (PubChem CID 23768527) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
PubChem CID23768527
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(Cn2cnc3c2CN(C(=O)C2CC2)C(C(=O)NCCC(=O)O)C3)cc1
InChIInChI=1S/C25H32N4O4/c1-25(2,3)18-8-4-16(5-9-18)13-28-15-27-19-12-20(23(32)26-11-10-22(30)31)29(14-21(19)28)24(33)17-6-7-17/h4-5,8-9,15,17,20H,6-7,10-14H2,1-3H3,(H,26,32)(H,30,31)
InChIKeyFSOQUJDBUBRGOS-UHFFFAOYSA-N
XLogP2.48
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[5-(cyclopropanecarbonyl)-3-[(2-nitrophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
CID 23798692
methyl 3-benzyl-5-(cyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443179
N-(2-aminocyclohexyl)-3-[(4-tert-butylphenyl)methyl]-5-(2,2-dimethylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxamide
CID 23880144
3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
CID 23822380
methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443176
methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 14457639
methyl (6R)-5-benzoyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 162959512
N-[2-(4-tert-butylphenyl)ethyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 46442102
methyl (6S)-3-benzyl-5-[4-(dimethylamino)benzoyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 25317673
methyl 3-[(4-methoxyphenyl)methyl]-5-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443221
methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 162885362
1-benzyl-5-(phenylcarbamoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 14403770

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid (CID 23768527) is 3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid is CC(C)(C)c1ccc(Cn2cnc3c2CN(C(=O)C2CC2)C(C(=O)NCCC(=O)O)C3)cc1.
What is the InChIKey of 3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?
The InChIKey is FSOQUJDBUBRGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-25(2,3)18-8-4-16(5-9-18)13-28-15-27-19-12-20(23(32)26-11-10-22(30)31)29(14-21(19)28)24(33)17-6-7-17/h4-5,8-9,15,17,20H,6-7,10-14H2,1-3H3,(H,26,32)(H,30,31).
What are the key properties of 3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?
3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid has a molecular weight of 452.56 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-tert-butylphenyl)methyl]-5-(cyclopropanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23768527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).