2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide

C24H37N5O2 — CID 167802504

IUPAC2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
SMILESCn1cc(CN2CCCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIInChI=1S/C24H37N5O2/c1-27-16-21(14-26-27)17-28-3-2-4-29(6-5-28)23(31)15-25-22(30)13-24-10-18-7-19(11-24)9-20(8-18)12-24/h14,16,18-20H,2-13,15,17H2,1H3,(H,25,30)
InChIKeyZGGXKWMFDXEPAF-UHFFFAOYSA-N
MW427.59 g/mol
LogP2.18
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide

2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide (PubChem CID 167802504) has the molecular formula C24H37N5O2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
PubChem CID167802504
Molecular FormulaC24H37N5O2
Molecular Weight427.59 g/mol
Exact Mass427.29
IUPAC Name2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
SMILESCn1cc(CN2CCCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIInChI=1S/C24H37N5O2/c1-27-16-21(14-26-27)17-28-3-2-4-29(6-5-28)23(31)15-25-22(30)13-24-10-18-7-19(11-24)9-20(8-18)12-24/h14,16,18-20H,2-13,15,17H2,1H3,(H,25,30)
InChIKeyZGGXKWMFDXEPAF-UHFFFAOYSA-N
XLogP2.18
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide with MolForge

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Related Compounds

N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 86905528
1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 99785397
2-(1-adamantyl)-N-[2-[4-(4-methylpentanoyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 55976680
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 55355829
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964
2-(1-adamantyl)-N-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 55949962
2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]acetamide
CID 9226367
2-(1-adamantyl)-N-[2-[4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 71262836
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572572
N-[2-[4-[(5-bromo-2-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-tricyclo[3.3.1.03,7]nonanyl)acetamide
CID 157210502
(3S)-1-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperidine-3-carboxylic acid
CID 99718207

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide (CID 167802504) is 2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide is Cn1cc(CN2CCCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cn1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?
The InChIKey is ZGGXKWMFDXEPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2/c1-27-16-21(14-26-27)17-28-3-2-4-29(6-5-28)23(31)15-25-22(30)13-24-10-18-7-19(11-24)9-20(8-18)12-24/h14,16,18-20H,2-13,15,17H2,1H3,(H,25,30).
What are the key properties of 2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide?
2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide has a molecular weight of 427.59 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 167802504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).