2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

C26H39N3O3 — CID 25313111

IUPAC2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H39N3O3/c30-25(31)19-22-12-14-29(26(32)21-7-3-1-4-8-21)20-23(22)11-13-27-15-17-28(18-16-27)24-9-5-2-6-10-24/h2,5-6,9-10,21-23H,1,3-4,7-8,11-20H2,(H,30,31)/t22-,23-/m0/s1
InChIKeyMNGVNOPSGSEVEM-GOTSBHOMSA-N
MW441.62 g/mol
LogP3.72
Rot. Bonds7

About 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313111) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID25313111
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H39N3O3/c30-25(31)19-22-12-14-29(26(32)21-7-3-1-4-8-21)20-23(22)11-13-27-15-17-28(18-16-27)24-9-5-2-6-10-24/h2,5-6,9-10,21-23H,1,3-4,7-8,11-20H2,(H,30,31)/t22-,23-/m0/s1
InChIKeyMNGVNOPSGSEVEM-GOTSBHOMSA-N
XLogP3.72
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 25313111) is 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is MNGVNOPSGSEVEM-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H39N3O3/c30-25(31)19-22-12-14-29(26(32)21-7-3-1-4-8-21)20-23(22)11-13-27-15-17-28(18-16-27)24-9-5-2-6-10-24/h2,5-6,9-10,21-23H,1,3-4,7-8,11-20H2,(H,30,31)/t22-,23-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 441.62 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).