2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

C22H35N5O3 — CID 28960075

IUPAC2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)NC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C22H35N5O3/c1-17(2)24-22(30)27-10-7-18(15-21(28)29)19(16-27)6-9-25-11-13-26(14-12-25)20-5-3-4-8-23-20/h3-5,8,17-19H,6-7,9-16H2,1-2H3,(H,24,30)(H,28,29)/t18-,19-/m0/s1
InChIKeyUNGDLNMOEZSIPZ-OALUTQOASA-N
MW417.55 g/mol
LogP2.12
Rot. Bonds7

About 2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 28960075) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID28960075
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Name2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)NC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C22H35N5O3/c1-17(2)24-22(30)27-10-7-18(15-21(28)29)19(16-27)6-9-25-11-13-26(14-12-25)20-5-3-4-8-23-20/h3-5,8,17-19H,6-7,9-16H2,1-2H3,(H,24,30)(H,28,29)/t18-,19-/m0/s1
InChIKeyUNGDLNMOEZSIPZ-OALUTQOASA-N
XLogP2.12
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-acetyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74576998
2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74577041
2-[(3S,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 162813269
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 162813516
tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate
CID 74576665
N-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53370981
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786
1-(4-methylpiperidin-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109014349
N-pentan-3-yl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 47151884
N-(cyclopentylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine
CID 62573579
(3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 98777301
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 28959913

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 28960075) is 2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is CC(C)NC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is UNGDLNMOEZSIPZ-OALUTQOASA-N. The full InChI is InChI=1S/C22H35N5O3/c1-17(2)24-22(30)27-10-7-18(15-21(28)29)19(16-27)6-9-25-11-13-26(14-12-25)20-5-3-4-8-23-20/h3-5,8,17-19H,6-7,9-16H2,1-2H3,(H,24,30)(H,28,29)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 417.55 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28960075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).