benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate

C31H42N4O4 — CID 58202116

IUPACbenzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C
InChIInChI=1S/C31H42N4O4/c1-33(19-21-8-10-35(11-9-21)30(37)39-20-22-6-4-3-5-7-22)29-15-27(32-34(29)2)28(36)14-26-24-12-23-13-25(26)18-31(38,16-23)17-24/h3-7,15,21,23-26,38H,8-14,16-20H2,1-2H3
InChIKeyAWTDGCQZMJKFGH-UHFFFAOYSA-N
MW534.70 g/mol
LogP4.67
Rot. Bonds8

About benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate

benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 58202116) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID58202116
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Namebenzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C
InChIInChI=1S/C31H42N4O4/c1-33(19-21-8-10-35(11-9-21)30(37)39-20-22-6-4-3-5-7-22)29-15-27(32-34(29)2)28(36)14-26-24-12-23-13-25(26)18-31(38,16-23)17-24/h3-7,15,21,23-26,38H,8-14,16-20H2,1-2H3
InChIKeyAWTDGCQZMJKFGH-UHFFFAOYSA-N
XLogP4.67
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (3S)-3-[[4-fluoro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 58202138
benzyl (3S)-3-[[4-fluoro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 68391770
benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 58202092
Benzyl 4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 58202099
1-Methyl-5-[methyl-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]amino]pyrazole-3-carboxylic acid
CID 58202101
benzyl (3S)-3-[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 58202102
Benzyl 4-[[(3-acetyl-1-methylpyrazol-5-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 58202135
Benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 58202144
1-[5-[Cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
CID 58202168
Benzyl 4-[[[3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 68391503
Benzyl 4-[[3-[(5-hydroxy-2-adamantyl)carbamoyl]-1,4-dimethylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 68391510

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 58202116) is benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1cc(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C.
What is the InChIKey of benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is AWTDGCQZMJKFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-33(19-21-8-10-35(11-9-21)30(37)39-20-22-6-4-3-5-7-22)29-15-27(32-34(29)2)28(36)14-26-24-12-23-13-25(26)18-31(38,16-23)17-24/h3-7,15,21,23-26,38H,8-14,16-20H2,1-2H3.
What are the key properties of benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 534.70 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58202116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).