3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid

C32H37N5O3 — CID 23821919

IUPAC3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCN(C)c1ccc(-c2nc3cc(C(=O)NC(CC(=O)O)C4CCCCC4)ccn3c2NCc2ccccc2)cc1
InChIInChI=1S/C32H37N5O3/c1-36(2)26-15-13-24(14-16-26)30-31(33-21-22-9-5-3-6-10-22)37-18-17-25(19-28(37)35-30)32(40)34-27(20-29(38)39)23-11-7-4-8-12-23/h3,5-6,9-10,13-19,23,27,33H,4,7-8,11-12,20-21H2,1-2H3,(H,34,40)(H,38,39)
InChIKeyPNVLXGFGDBSLCD-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.83
Rot. Bonds10

About 3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid

3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23821919) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23821919
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCN(C)c1ccc(-c2nc3cc(C(=O)NC(CC(=O)O)C4CCCCC4)ccn3c2NCc2ccccc2)cc1
InChIInChI=1S/C32H37N5O3/c1-36(2)26-15-13-24(14-16-26)30-31(33-21-22-9-5-3-6-10-22)37-18-17-25(19-28(37)35-30)32(40)34-27(20-29(38)39)23-11-7-4-8-12-23/h3,5-6,9-10,13-19,23,27,33H,4,7-8,11-12,20-21H2,1-2H3,(H,34,40)(H,38,39)
InChIKeyPNVLXGFGDBSLCD-UHFFFAOYSA-N
XLogP5.83
TPSA98.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid with MolForge

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Related Compounds

3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23936532
2-[[3-(tert-butylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-methylpentanoic acid
CID 23994341
methyl 4-[3-[[4-(dimethylamino)phenyl]methylamino]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 11003904
2-[[3-(benzylamino)-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-methylpentanoic acid
CID 23906157
3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23883029
N-[[3-(aminomethyl)phenyl]methyl]-3-(benzylamino)-2-cyclohexylimidazo[1,2-a]pyridine-7-carboxamide
CID 23731533
2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
CID 23908964
3-[[3-(cyclohexylamino)-2-cyclopropylimidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23875749
methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate
CID 23738412
2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
CID 23766584
N-(2-amino-1-cyclohexylethyl)-3-(dimethylamino)benzamide
CID 115309240
N-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)cyclohexanecarboxamide
CID 40656282

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid (CID 23821919) is 3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid is CN(C)c1ccc(-c2nc3cc(C(=O)NC(CC(=O)O)C4CCCCC4)ccn3c2NCc2ccccc2)cc1.
What is the InChIKey of 3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is PNVLXGFGDBSLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-36(2)26-15-13-24(14-16-26)30-31(33-21-22-9-5-3-6-10-22)37-18-17-25(19-28(37)35-30)32(40)34-27(20-29(38)39)23-11-7-4-8-12-23/h3,5-6,9-10,13-19,23,27,33H,4,7-8,11-12,20-21H2,1-2H3,(H,34,40)(H,38,39).
What are the key properties of 3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid?
3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 539.68 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23821919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).