1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid

C20H29N3O4 — CID 132771183

IUPAC1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
SMILESCC(=O)N1CCN(CC2(O)CCN(c3ccccc3)CC2)CC(C(=O)O)C1
InChIInChI=1S/C20H29N3O4/c1-16(24)23-12-11-21(13-17(14-23)19(25)26)15-20(27)7-9-22(10-8-20)18-5-3-2-4-6-18/h2-6,17,27H,7-15H2,1H3,(H,25,26)
InChIKeySJWFNXLKUWSKIY-UHFFFAOYSA-N
MW375.47 g/mol
LogP0.88
Rot. Bonds4

About 1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid

1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid (PubChem CID 132771183) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
PubChem CID132771183
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
SMILESCC(=O)N1CCN(CC2(O)CCN(c3ccccc3)CC2)CC(C(=O)O)C1
InChIInChI=1S/C20H29N3O4/c1-16(24)23-12-11-21(13-17(14-23)19(25)26)15-20(27)7-9-22(10-8-20)18-5-3-2-4-6-18/h2-6,17,27H,7-15H2,1H3,(H,25,26)
InChIKeySJWFNXLKUWSKIY-UHFFFAOYSA-N
XLogP0.88
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid
CID 132649094
1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132765532
1-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110686098
2-hydroxy-1-[(4R)-4-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]azepan-1-yl]ethanone
CID 124999720
1-[(3S)-4-[(1-hydroxycyclohexyl)methyl]-3-phenylpiperazin-1-yl]ethanone
CID 125008540
(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 95804985
1-[6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768465
1-(benzenesulfonyl)-4-[(4-phenylpiperazin-1-yl)methyl]piperidin-4-ol
CID 3817664
1-[(1-hydroxycyclohexyl)methyl]piperidine-3-carboxylic acid
CID 65213320
1-[9-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133073576
4-benzyl-1-phenylpiperidin-4-ol
CID 106820760
1-[6-hydroxy-4-[(1-hydroxy-4-phenylcyclohexyl)methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132772864

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid (CID 132771183) is 1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid is CC(=O)N1CCN(CC2(O)CCN(c3ccccc3)CC2)CC(C(=O)O)C1.
What is the InChIKey of 1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid?
The InChIKey is SJWFNXLKUWSKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-16(24)23-12-11-21(13-17(14-23)19(25)26)15-20(27)7-9-22(10-8-20)18-5-3-2-4-6-18/h2-6,17,27H,7-15H2,1H3,(H,25,26).
What are the key properties of 1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid?
1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 132771183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).