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

C24H36N4O4 — CID 28959894

IUPAC2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCN(CC[C@H]2CN(C(=O)c3ccc(N(C)C)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C24H36N4O4/c1-18(29)27-14-12-26(13-15-27)10-8-21-17-28(11-9-20(21)16-23(30)31)24(32)19-4-6-22(7-5-19)25(2)3/h4-7,20-21H,8-17H2,1-3H3,(H,30,31)/t20-,21-/m0/s1
InChIKeyFYFSLVMZRMULNM-SFTDATJTSA-N
MW444.58 g/mol
LogP1.86
Rot. Bonds7

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

2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 28959894) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
PubChem CID28959894
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Name2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCN(CC[C@H]2CN(C(=O)c3ccc(N(C)C)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C24H36N4O4/c1-18(29)27-14-12-26(13-15-27)10-8-21-17-28(11-9-20(21)16-23(30)31)24(32)19-4-6-22(7-5-19)25(2)3/h4-7,20-21H,8-17H2,1-3H3,(H,30,31)/t20-,21-/m0/s1
InChIKeyFYFSLVMZRMULNM-SFTDATJTSA-N
XLogP1.86
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid (CID 28959894) is 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid is CC(=O)N1CCN(CC[C@H]2CN(C(=O)c3ccc(N(C)C)cc3)CC[C@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is FYFSLVMZRMULNM-SFTDATJTSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-18(29)27-14-12-26(13-15-27)10-8-21-17-28(11-9-20(21)16-23(30)31)24(32)19-4-6-22(7-5-19)25(2)3/h4-7,20-21H,8-17H2,1-3H3,(H,30,31)/t20-,21-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 444.58 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).