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

C24H35N3O4 — CID 162653591

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCC3CC3)n2)C1
InChIInChI=1S/C24H35N3O4/c28-22(29)15-18-5-4-13-27(16-18)21-11-10-20(23(30)25-19-6-2-1-3-7-19)24(26-21)31-14-12-17-8-9-17/h10-11,17-19H,1-9,12-16H2,(H,25,30)(H,28,29)/t18-/m0/s1
InChIKeySNOXYJNABGUWAJ-SFHVURJKSA-N
MW429.56 g/mol
LogP4.01
Rot. Bonds9

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

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162653591) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162653591
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCC3CC3)n2)C1
InChIInChI=1S/C24H35N3O4/c28-22(29)15-18-5-4-13-27(16-18)21-11-10-20(23(30)25-19-6-2-1-3-7-19)24(26-21)31-14-12-17-8-9-17/h10-11,17-19H,1-9,12-16H2,(H,25,30)(H,28,29)/t18-/m0/s1
InChIKeySNOXYJNABGUWAJ-SFHVURJKSA-N
XLogP4.01
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24945925
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830693
(R)-3-Acryloylamino-6'-(4-phenoxy-phenoxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide
CID 118039156
N-cyclopropyl-6-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 44526658
N-(5-hydroxy-2-adamantyl)-6-morpholin-4-yl-2-propoxypyridine-3-carboxamide
CID 71449569
(1R,5S)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162403911
(1S,5R)-3-[5-[1-(5-hydroxy-2-adamantyl)ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162649456
(1R,5S)-3-[5-[1-[5-(difluoromethoxy)-2-adamantyl]ethylcarbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162650039
2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162652731
(1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162671285
3-(Acryloylamino-methyl)-6'-(4-phenoxy-phenoxy)-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide
CID 118039033
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-[4-(morpholine-4-carbonyl)-phenoxy]-nicotinamide
CID 118043278

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162653591) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCC3CC3)n2)C1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is SNOXYJNABGUWAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35N3O4/c28-22(29)15-18-5-4-13-27(16-18)21-11-10-20(23(30)25-19-6-2-1-3-7-19)24(26-21)31-14-12-17-8-9-17/h10-11,17-19H,1-9,12-16H2,(H,25,30)(H,28,29)/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 429.56 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-cyclopropylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162653591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).