ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate

C32H35N3O3 — CID 97037205

IUPACethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCc2c(-c3ccccc3)nc3ccc(-c4cc(C)ccc4C)cn23)C1
InChIInChI=1S/C32H35N3O3/c1-4-38-32(37)26-11-8-18-34(20-26)30(36)17-15-28-31(24-9-6-5-7-10-24)33-29-16-14-25(21-35(28)29)27-19-22(2)12-13-23(27)3/h5-7,9-10,12-14,16,19,21,26H,4,8,11,15,17-18,20H2,1-3H3/t26-/m0/s1
InChIKeyYDODLANRMQQHQJ-SANMLTNESA-N
MW509.65 g/mol
LogP6.02
Rot. Bonds7

About ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate (PubChem CID 97037205) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate
PubChem CID97037205
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Nameethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CCc2c(-c3ccccc3)nc3ccc(-c4cc(C)ccc4C)cn23)C1
InChIInChI=1S/C32H35N3O3/c1-4-38-32(37)26-11-8-18-34(20-26)30(36)17-15-28-31(24-9-6-5-7-10-24)33-29-16-14-25(21-35(28)29)27-19-22(2)12-13-23(27)3/h5-7,9-10,12-14,16,19,21,26H,4,8,11,15,17-18,20H2,1-3H3/t26-/m0/s1
InChIKeyYDODLANRMQQHQJ-SANMLTNESA-N
XLogP6.02
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[3-[6-(2-chlorophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate
CID 97037482
3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 83276197
ethyl 1-[3-(2-methylimidazo[1,2-a]pyridin-3-yl)propanoyl]piperidine-3-carboxylate
CID 84565211
3-[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 91634623
cyclobutyl-[4-[[6-(2,5-dimethylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83285824
ethyl 1-(4-phenyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 110689377
1-[3-[6-(4-chloro-2-methylphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-4-carboxamide
CID 83287026
ethyl (3R)-1-[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]piperidine-3-carboxylate
CID 29436154
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
ethyl 1-(4-indol-1-yl-4-oxobutanoyl)piperidine-3-carboxylate
CID 84553269
ethyl 1-[1-(2,4-dimethylphenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758316
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate (CID 97037205) is ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CCc2c(-c3ccccc3)nc3ccc(-c4cc(C)ccc4C)cn23)C1.
What is the InChIKey of ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate?
The InChIKey is YDODLANRMQQHQJ-SANMLTNESA-N. The full InChI is InChI=1S/C32H35N3O3/c1-4-38-32(37)26-11-8-18-34(20-26)30(36)17-15-28-31(24-9-6-5-7-10-24)33-29-16-14-25(21-35(28)29)27-19-22(2)12-13-23(27)3/h5-7,9-10,12-14,16,19,21,26H,4,8,11,15,17-18,20H2,1-3H3/t26-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-[6-(2,5-dimethylphenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 97037205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).