2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid

C23H33N3O4 — CID 25312836

IUPAC2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid
SMILESCC(=O)N1CCCN(CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H33N3O4/c1-18(27)25-11-5-10-24(14-15-25)12-8-21-17-26(13-9-20(21)16-22(28)29)23(30)19-6-3-2-4-7-19/h2-4,6-7,20-21H,5,8-17H2,1H3,(H,28,29)/t20-,21-/m0/s1
InChIKeySSOHWAQULWRWEK-SFTDATJTSA-N
MW415.53 g/mol
LogP2.18
Rot. Bonds6

About 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid (PubChem CID 25312836) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid
PubChem CID25312836
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid
SMILESCC(=O)N1CCCN(CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H33N3O4/c1-18(27)25-11-5-10-24(14-15-25)12-8-21-17-26(13-9-20(21)16-22(28)29)23(30)19-6-3-2-4-7-19/h2-4,6-7,20-21H,5,8-17H2,1H3,(H,28,29)/t20-,21-/m0/s1
InChIKeySSOHWAQULWRWEK-SFTDATJTSA-N
XLogP2.18
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid (CID 25312836) is 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid is CC(=O)N1CCCN(CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid?
The InChIKey is SSOHWAQULWRWEK-SFTDATJTSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-18(27)25-11-5-10-24(14-15-25)12-8-21-17-26(13-9-20(21)16-22(28)29)23(30)19-6-3-2-4-7-19/h2-4,6-7,20-21H,5,8-17H2,1H3,(H,28,29)/t20-,21-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid has a molecular weight of 415.53 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-benzoylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 25312836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).