[(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone

C26H32N4O2 — CID 98606495

IUPAC[(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N5CCN(c6cnccn6)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C26H32N4O2/c1-32-22-4-2-21(3-5-22)25-13-19-12-20(14-25)16-26(15-19,18-25)24(31)30-10-8-29(9-11-30)23-17-27-6-7-28-23/h2-7,17,19-20H,8-16,18H2,1H3/t19-,20-,25?,26?/m0/s1
InChIKeySXHAIYYPHDEZHI-XCGOXOSTSA-N
MW432.57 g/mol
LogP3.67
Rot. Bonds4

About [(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone

[(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 98606495) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is [(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID98606495
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name[(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N5CCN(c6cnccn6)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C26H32N4O2/c1-32-22-4-2-21(3-5-22)25-13-19-12-20(14-25)16-26(15-19,18-25)24(31)30-10-8-29(9-11-30)23-17-27-6-7-28-23/h2-7,17,19-20H,8-16,18H2,1H3/t19-,20-,25?,26?/m0/s1
InChIKeySXHAIYYPHDEZHI-XCGOXOSTSA-N
XLogP3.67
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

4-[3-(4-methoxyphenyl)adamantane-1-carbonyl]morpholine-2-carboxylic acid
CID 119357938
3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone
CID 98301605
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-pyrazin-2-ylpiperidin-4-yl)methanone
CID 78852026
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 156809002
1-adamantyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4205495
2-(4-methoxyphenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 42023151
(2R)-2-(4-methoxyphenoxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 42024714
2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine
CID 4780942
1-[(5R,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carboxylic acid
CID 98043389
3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 24536593

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone (CID 98606495) is [(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is COc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N5CCN(c6cnccn6)CC5)(C4)C2)C3)cc1.
What is the InChIKey of [(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is SXHAIYYPHDEZHI-XCGOXOSTSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-32-22-4-2-21(3-5-22)25-13-19-12-20(14-25)16-26(15-19,18-25)24(31)30-10-8-29(9-11-30)23-17-27-6-7-28-23/h2-7,17,19-20H,8-16,18H2,1H3/t19-,20-,25?,26?/m0/s1.
What are the key properties of [(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
[(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone has a molecular weight of 432.57 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 98606495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).