(2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid

C28H28N2O2 — CID 129019465

IUPAC(2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1cc2cc(CN3CCCC[C@H]3C(=O)O)ccn2c1
InChIInChI=1S/C28H28N2O2/c1-20-25(22-8-3-2-4-9-22)10-7-11-26(20)23-17-24-16-21(13-15-29(24)19-23)18-30-14-6-5-12-27(30)28(31)32/h2-4,7-11,13,15-17,19,27H,5-6,12,14,18H2,1H3,(H,31,32)/t27-/m0/s1
InChIKeyFXSSANGJDMCTQX-MHZLTWQESA-N
MW424.54 g/mol
LogP6.02
Rot. Bonds5

About (2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129019465) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid
PubChem CID129019465
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1cc2cc(CN3CCCC[C@H]3C(=O)O)ccn2c1
InChIInChI=1S/C28H28N2O2/c1-20-25(22-8-3-2-4-9-22)10-7-11-26(20)23-17-24-16-21(13-15-29(24)19-23)18-30-14-6-5-12-27(30)28(31)32/h2-4,7-11,13,15-17,19,27H,5-6,12,14,18H2,1H3,(H,31,32)/t27-/m0/s1
InChIKeyFXSSANGJDMCTQX-MHZLTWQESA-N
XLogP6.02
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid (CID 129019465) is (2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2ccccc2)cccc1-c1cc2cc(CN3CCCC[C@H]3C(=O)O)ccn2c1.
What is the InChIKey of (2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is FXSSANGJDMCTQX-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28N2O2/c1-20-25(22-8-3-2-4-9-22)10-7-11-26(20)23-17-24-16-21(13-15-29(24)19-23)18-30-14-6-5-12-27(30)28(31)32/h2-4,7-11,13,15-17,19,27H,5-6,12,14,18H2,1H3,(H,31,32)/t27-/m0/s1.
What are the key properties of (2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 424.54 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(2-methyl-3-phenylphenyl)indolizin-7-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129019465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).