(2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid

C28H29N3O2 — CID 129019503

IUPAC(2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1cn2cc(CN3CCCC[C@H]3C(=O)O)cc(C)c2n1
InChIInChI=1S/C28H29N3O2/c1-19-15-21(16-30-14-7-6-13-26(30)28(32)33)17-31-18-25(29-27(19)31)24-12-8-11-23(20(24)2)22-9-4-3-5-10-22/h3-5,8-12,15,17-18,26H,6-7,13-14,16H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyRTVBRSKXIPHHDH-SANMLTNESA-N
MW439.56 g/mol
LogP5.72
Rot. Bonds5

About (2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129019503) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid
PubChem CID129019503
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1cn2cc(CN3CCCC[C@H]3C(=O)O)cc(C)c2n1
InChIInChI=1S/C28H29N3O2/c1-19-15-21(16-30-14-7-6-13-26(30)28(32)33)17-31-18-25(29-27(19)31)24-12-8-11-23(20(24)2)22-9-4-3-5-10-22/h3-5,8-12,15,17-18,26H,6-7,13-14,16H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyRTVBRSKXIPHHDH-SANMLTNESA-N
XLogP5.72
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid (CID 129019503) is (2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2ccccc2)cccc1-c1cn2cc(CN3CCCC[C@H]3C(=O)O)cc(C)c2n1.
What is the InChIKey of (2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is RTVBRSKXIPHHDH-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-15-21(16-30-14-7-6-13-26(30)28(32)33)17-31-18-25(29-27(19)31)24-12-8-11-23(20(24)2)22-9-4-3-5-10-22/h3-5,8-12,15,17-18,26H,6-7,13-14,16H2,1-2H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 439.56 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[8-methyl-2-(2-methyl-3-phenylphenyl)imidazo[1,2-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129019503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).