[4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate

C26H37N3O4 — CID 90300878

IUPAC[4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
SMILESCc1cccc(N2CCN(C(C)(C)C(=O)NC3C4CC5CC3CC(OC(=O)O)(C5)C4)CC2)c1
InChIInChI=1S/C26H37N3O4/c1-17-5-4-6-21(11-17)28-7-9-29(10-8-28)25(2,3)23(30)27-22-19-12-18-13-20(22)16-26(14-18,15-19)33-24(31)32/h4-6,11,18-20,22H,7-10,12-16H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyKQQAZEJZZUGHAB-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.65
Rot. Bonds5

About [4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate

[4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate (PubChem CID 90300878) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is [4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
PubChem CID90300878
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name[4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
SMILESCc1cccc(N2CCN(C(C)(C)C(=O)NC3C4CC5CC3CC(OC(=O)O)(C5)C4)CC2)c1
InChIInChI=1S/C26H37N3O4/c1-17-5-4-6-21(11-17)28-7-9-29(10-8-28)25(2,3)23(30)27-22-19-12-18-13-20(22)16-26(14-18,15-19)33-24(31)32/h4-6,11,18-20,22H,7-10,12-16H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyKQQAZEJZZUGHAB-UHFFFAOYSA-N
XLogP3.65
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
CID 90300825
4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid
CID 69436285
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 25210614
N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide
CID 59684649
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 45308206
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpropanoic acid
CID 61454191
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
3-[4-(3-methylphenyl)piperazin-1-yl]pentanoic acid
CID 63069110
N-cyclopentyl-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108506027

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
The IUPAC name of [4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate (CID 90300878) is [4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate.
What is the SMILES notation for [4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
The canonical SMILES for [4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate is Cc1cccc(N2CCN(C(C)(C)C(=O)NC3C4CC5CC3CC(OC(=O)O)(C5)C4)CC2)c1.
What is the InChIKey of [4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
The InChIKey is KQQAZEJZZUGHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-17-5-4-6-21(11-17)28-7-9-29(10-8-28)25(2,3)23(30)27-22-19-12-18-13-20(22)16-26(14-18,15-19)33-24(31)32/h4-6,11,18-20,22H,7-10,12-16H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of [4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate?
[4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate has a molecular weight of 455.60 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate is sourced from PubChem (CID 90300878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).