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

C28H38N4O3 — CID 25313122

IUPAC2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C28H38N4O3/c1-29(2)25-10-8-22(9-11-25)28(35)32-15-13-23(20-27(33)34)24(21-32)12-14-30-16-18-31(19-17-30)26-6-4-3-5-7-26/h3-11,23-24H,12-21H2,1-2H3,(H,33,34)/t23-,24-/m0/s1
InChIKeyYHRQAXLLKCNINV-ZEQRLZLVSA-N
MW478.64 g/mol
LogP3.52
Rot. Bonds8

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

2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313122) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID25313122
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C28H38N4O3/c1-29(2)25-10-8-22(9-11-25)28(35)32-15-13-23(20-27(33)34)24(21-32)12-14-30-16-18-31(19-17-30)26-6-4-3-5-7-26/h3-11,23-24H,12-21H2,1-2H3,(H,33,34)/t23-,24-/m0/s1
InChIKeyYHRQAXLLKCNINV-ZEQRLZLVSA-N
XLogP3.52
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 25313122) is 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is CN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccccc4)CC3)C2)cc1.
What is the InChIKey of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is YHRQAXLLKCNINV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-29(2)25-10-8-22(9-11-25)28(35)32-15-13-23(20-27(33)34)24(21-32)12-14-30-16-18-31(19-17-30)26-6-4-3-5-7-26/h3-11,23-24H,12-21H2,1-2H3,(H,33,34)/t23-,24-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 478.64 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).