1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C27H35N3O3 — CID 11662370

IUPAC1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1ccc(-c2cccnc2N2CCC(C(=O)O)CC2)cc1C(=O)NCC1CCCCCC1
InChIInChI=1S/C27H35N3O3/c1-19-10-11-22(17-24(19)26(31)29-18-20-7-4-2-3-5-8-20)23-9-6-14-28-25(23)30-15-12-21(13-16-30)27(32)33/h6,9-11,14,17,20-21H,2-5,7-8,12-13,15-16,18H2,1H3,(H,29,31)(H,32,33)
InChIKeyGWJIYQHOUNARMW-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.06
Rot. Bonds6

About 1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 11662370) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID11662370
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCc1ccc(-c2cccnc2N2CCC(C(=O)O)CC2)cc1C(=O)NCC1CCCCCC1
InChIInChI=1S/C27H35N3O3/c1-19-10-11-22(17-24(19)26(31)29-18-20-7-4-2-3-5-8-20)23-9-6-14-28-25(23)30-15-12-21(13-16-30)27(32)33/h6,9-11,14,17,20-21H,2-5,7-8,12-13,15-16,18H2,1H3,(H,29,31)(H,32,33)
InChIKeyGWJIYQHOUNARMW-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 ≤ 500449.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79526397
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121108885
N-(cyclohexylmethyl)-4-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 92757124
N-(cyclohexylmethyl)-2-ethylsulfanylpyridine-3-carboxamide
CID 142230892
5-amino-N-(cyclobutylmethyl)-2-methylbenzamide;hydrochloride
CID 120622474
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 3192318
2-(azepan-1-yl)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 3192331
[1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 67136498
N-(cyclopentylmethyl)-2-(propylamino)pyridine-3-carboxamide
CID 62168476
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 84576958
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2,5-dimethylbenzamide
CID 121109401
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121109874

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 11662370) is 1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid is Cc1ccc(-c2cccnc2N2CCC(C(=O)O)CC2)cc1C(=O)NCC1CCCCCC1.
What is the InChIKey of 1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is GWJIYQHOUNARMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-19-10-11-22(17-24(19)26(31)29-18-20-7-4-2-3-5-8-20)23-9-6-14-28-25(23)30-15-12-21(13-16-30)27(32)33/h6,9-11,14,17,20-21H,2-5,7-8,12-13,15-16,18H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 449.60 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-[3-[3-(cycloheptylmethylcarbamoyl)-4-methylphenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11662370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).