1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid

C33H27ClN2O3 — CID 170260457

IUPAC1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
SMILESCc1cccc(-c2c(Cc3cccc4ccccc34)c(Cl)c(=O)n3c2N(Cc2ccccc2)CC3C(=O)O)c1
InChIInChI=1S/C33H27ClN2O3/c1-21-9-7-15-25(17-21)29-27(18-24-14-8-13-23-12-5-6-16-26(23)24)30(34)32(37)36-28(33(38)39)20-35(31(29)36)19-22-10-3-2-4-11-22/h2-17,28H,18-20H2,1H3,(H,38,39)
InChIKeyDURWNBLXEPRQCN-UHFFFAOYSA-N
MW535.04 g/mol
LogP6.87
Rot. Bonds6

About 1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid

1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 170260457) has the molecular formula C33H27ClN2O3 and a molecular weight of 535.04 g/mol. Its IUPAC name is 1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
PubChem CID170260457
Molecular FormulaC33H27ClN2O3
Molecular Weight535.04 g/mol
Exact Mass534.17
IUPAC Name1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
SMILESCc1cccc(-c2c(Cc3cccc4ccccc34)c(Cl)c(=O)n3c2N(Cc2ccccc2)CC3C(=O)O)c1
InChIInChI=1S/C33H27ClN2O3/c1-21-9-7-15-25(17-21)29-27(18-24-14-8-13-23-12-5-6-16-26(23)24)30(34)32(37)36-28(33(38)39)20-35(31(29)36)19-22-10-3-2-4-11-22/h2-17,28H,18-20H2,1H3,(H,38,39)
InChIKeyDURWNBLXEPRQCN-UHFFFAOYSA-N
XLogP6.87
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-chloro-1-(cyclohexylmethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylate
CID 170264605
9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 170260206
1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 166171581
1-benzyl-5-oxo-7-(2-phenylethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 166171458
7-ethyl-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171393
7-bromo-2-[(4-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 172833410
7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171397
methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 166171711
2-butyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171574
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid (CID 170260457) is 1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid is Cc1cccc(-c2c(Cc3cccc4ccccc34)c(Cl)c(=O)n3c2N(Cc2ccccc2)CC3C(=O)O)c1.
What is the InChIKey of 1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is DURWNBLXEPRQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O3/c1-21-9-7-15-25(17-21)29-27(18-24-14-8-13-23-12-5-6-16-26(23)24)30(34)32(37)36-28(33(38)39)20-35(31(29)36)19-22-10-3-2-4-11-22/h2-17,28H,18-20H2,1H3,(H,38,39).
What are the key properties of 1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid?
1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 535.04 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-8-(3-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 170260457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).