2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

C24H30ClN5O3 — CID 162813516

IUPAC2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@H]1CCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H30ClN5O3/c25-21-15-19(4-8-26-21)24(33)30-10-6-18(16-23(31)32)20(17-30)5-9-28-11-13-29(14-12-28)22-3-1-2-7-27-22/h1-4,7-8,15,18,20H,5-6,9-14,16-17H2,(H,31,32)/t18-,20+/m0/s1
InChIKeyCHQOWNWLUAIDMU-AZUAARDMSA-N
MW471.99 g/mol
LogP2.90
Rot. Bonds7

About 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 162813516) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID162813516
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Name2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@H]1CCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H30ClN5O3/c25-21-15-19(4-8-26-21)24(33)30-10-6-18(16-23(31)32)20(17-30)5-9-28-11-13-29(14-12-28)22-3-1-2-7-27-22/h1-4,7-8,15,18,20H,5-6,9-14,16-17H2,(H,31,32)/t18-,20+/m0/s1
InChIKeyCHQOWNWLUAIDMU-AZUAARDMSA-N
XLogP2.90
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 28960075
2-[(3S,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 162813269
tert-butyl 2-[1-(cyclohexylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetate
CID 74576665
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide
CID 163072541
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
CID 28959673
3-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572311
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
CID 25312874
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25313142
1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid
CID 28959506
2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 11942993

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 162813516) is 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@H]1CCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is CHQOWNWLUAIDMU-AZUAARDMSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c25-21-15-19(4-8-26-21)24(33)30-10-6-18(16-23(31)32)20(17-30)5-9-28-11-13-29(14-12-28)22-3-1-2-7-27-22/h1-4,7-8,15,18,20H,5-6,9-14,16-17H2,(H,31,32)/t18-,20+/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 471.99 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 162813516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).