2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid

C22H34N4O3 — CID 59830609

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCNc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H34N4O3/c1-2-12-23-21-18(22(29)24-17-8-4-3-5-9-17)10-11-19(25-21)26-13-6-7-16(15-26)14-20(27)28/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,25)(H,24,29)(H,27,28)/t16-/m0/s1
InChIKeyQVOSIQNMULYAJW-INIZCTEOSA-N
MW402.54 g/mol
LogP3.66
Rot. Bonds8

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 59830609) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID59830609
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCNc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H34N4O3/c1-2-12-23-21-18(22(29)24-17-8-4-3-5-9-17)10-11-19(25-21)26-13-6-7-16(15-26)14-20(27)28/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,25)(H,24,29)(H,27,28)/t16-/m0/s1
InChIKeyQVOSIQNMULYAJW-INIZCTEOSA-N
XLogP3.66
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

Azd-4017
CID 24946280
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 60165806
2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946103
1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-3-carboxylic acid
CID 24946104
1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid
CID 24946105
2-[1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid
CID 24946106
4-[[[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 24946802
2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830684
1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-2-carboxylic acid
CID 24946799
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946111
(1R,5S)-3-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 24946979
2-[1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid
CID 24947160

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 59830609) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid is CCCNc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is QVOSIQNMULYAJW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-2-12-23-21-18(22(29)24-17-8-4-3-5-9-17)10-11-19(25-21)26-13-6-7-16(15-26)14-20(27)28/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,25)(H,24,29)(H,27,28)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 402.54 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 59830609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).