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

C26H34N4O4 — CID 28960049

IUPAC2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccn4)CC3)C2)cc1
InChIInChI=1S/C26H34N4O4/c1-34-23-7-5-20(6-8-23)26(33)30-13-10-21(18-25(31)32)22(19-30)9-12-28-14-16-29(17-15-28)24-4-2-3-11-27-24/h2-8,11,21-22H,9-10,12-19H2,1H3,(H,31,32)/t21-,22-/m0/s1
InChIKeyDWYRTDPVPVCKLK-VXKWHMMOSA-N
MW466.58 g/mol
LogP2.86
Rot. Bonds8

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

2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 28960049) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID28960049
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccn4)CC3)C2)cc1
InChIInChI=1S/C26H34N4O4/c1-34-23-7-5-20(6-8-23)26(33)30-13-10-21(18-25(31)32)22(19-30)9-12-28-14-16-29(17-15-28)24-4-2-3-11-27-24/h2-8,11,21-22H,9-10,12-19H2,1H3,(H,31,32)/t21-,22-/m0/s1
InChIKeyDWYRTDPVPVCKLK-VXKWHMMOSA-N
XLogP2.86
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 28960049) is 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is COc1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccn4)CC3)C2)cc1.
What is the InChIKey of 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is DWYRTDPVPVCKLK-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-34-23-7-5-20(6-8-23)26(33)30-13-10-21(18-25(31)32)22(19-30)9-12-28-14-16-29(17-15-28)24-4-2-3-11-27-24/h2-8,11,21-22H,9-10,12-19H2,1H3,(H,31,32)/t21-,22-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 466.58 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(4-methoxybenzoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28960049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).