1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid

C27H29N3O3 — CID 167006153

IUPAC1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cnc(C(=O)Nc2cccc(-c3ccccc3)c2C)cc1CN1CCCCC1C(=O)O
InChIInChI=1S/C27H29N3O3/c1-18-16-28-24(15-21(18)17-30-14-7-6-13-25(30)27(32)33)26(31)29-23-12-8-11-22(19(23)2)20-9-4-3-5-10-20/h3-5,8-12,15-16,25H,6-7,13-14,17H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyYKKKJMVNQXPTCD-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.06
Rot. Bonds6

About 1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid

1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167006153) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID167006153
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cnc(C(=O)Nc2cccc(-c3ccccc3)c2C)cc1CN1CCCCC1C(=O)O
InChIInChI=1S/C27H29N3O3/c1-18-16-28-24(15-21(18)17-30-14-7-6-13-25(30)27(32)33)26(31)29-23-12-8-11-22(19(23)2)20-9-4-3-5-10-20/h3-5,8-12,15-16,25H,6-7,13-14,17H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyYKKKJMVNQXPTCD-UHFFFAOYSA-N
XLogP5.06
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 147075376
(2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167074787
(2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 166042067
(2S)-1-[[4-[(Z)-2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 146301101
(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 159531216
5-[[(2S)-2-(dihydroxymethyl)piperidin-1-yl]methyl]-6-methyl-N-(2-methyl-3-phenylphenyl)pyridine-2-carboxamide
CID 167006152
(2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 168855395
(2S)-1-[[1-methyl-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyrazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 147796151
(2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 135146329
4-cyclopropyl-N-[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 167074806
1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 175105686
(2S)-1-[[6-[(Z)-2-[3-[3-[(Z)-2-[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-4-methoxy-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 146301661

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 167006153) is 1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1cnc(C(=O)Nc2cccc(-c3ccccc3)c2C)cc1CN1CCCCC1C(=O)O.
What is the InChIKey of 1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is YKKKJMVNQXPTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-16-28-24(15-21(18)17-30-14-7-6-13-25(30)27(32)33)26(31)29-23-12-8-11-22(19(23)2)20-9-4-3-5-10-20/h3-5,8-12,15-16,25H,6-7,13-14,17H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid?
1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 443.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167006153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).