(2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid

C27H27N5O3 — CID 155531968

IUPAC(2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)cn3cnnc23)cccc1-c1ccccc1
InChIInChI=1S/C27H27N5O3/c1-18-21(20-8-3-2-4-9-20)10-7-11-23(18)29-26(33)22-14-19(16-32-17-28-30-25(22)32)15-31-13-6-5-12-24(31)27(34)35/h2-4,7-11,14,16-17,24H,5-6,12-13,15H2,1H3,(H,29,33)(H,34,35)/t24-/m0/s1
InChIKeyALYOQOIIWDZSQL-DEOSSOPVSA-N
MW469.55 g/mol
LogP4.40
Rot. Bonds6

About (2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 155531968) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is (2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid
PubChem CID155531968
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name(2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)cn3cnnc23)cccc1-c1ccccc1
InChIInChI=1S/C27H27N5O3/c1-18-21(20-8-3-2-4-9-20)10-7-11-23(18)29-26(33)22-14-19(16-32-17-28-30-25(22)32)15-31-13-6-5-12-24(31)27(34)35/h2-4,7-11,14,16-17,24H,5-6,12-13,15H2,1H3,(H,29,33)(H,34,35)/t24-/m0/s1
InChIKeyALYOQOIIWDZSQL-DEOSSOPVSA-N
XLogP4.40
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid (CID 155531968) is (2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid is Cc1c(NC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)cn3cnnc23)cccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ALYOQOIIWDZSQL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-18-21(20-8-3-2-4-9-20)10-7-11-23(18)29-26(33)22-14-19(16-32-17-28-30-25(22)32)15-31-13-6-5-12-24(31)27(34)35/h2-4,7-11,14,16-17,24H,5-6,12-13,15H2,1H3,(H,29,33)(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 469.55 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[8-[(2-methyl-3-phenylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 155531968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).