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

C31H41ClN4O4 — CID 58202144

IUPACbenzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C
InChIInChI=1S/C31H41ClN4O4/c1-34(18-20-8-10-36(11-9-20)30(38)40-19-21-6-4-3-5-7-21)29-27(32)28(33-35(29)2)26(37)14-25-23-12-22-13-24(25)17-31(39,15-22)16-23/h3-7,20,22-25,39H,8-19H2,1-2H3
InChIKeyMGOVKSACFKFMST-UHFFFAOYSA-N
MW569.15 g/mol
LogP5.32
Rot. Bonds8

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

benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 58202144) has the molecular formula C31H41ClN4O4 and a molecular weight of 569.15 g/mol. Its IUPAC name is benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID58202144
Molecular FormulaC31H41ClN4O4
Molecular Weight569.15 g/mol
Exact Mass568.28
IUPAC Namebenzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C
InChIInChI=1S/C31H41ClN4O4/c1-34(18-20-8-10-36(11-9-20)30(38)40-19-21-6-4-3-5-7-21)29-27(32)28(33-35(29)2)26(37)14-25-23-12-22-13-24(25)17-31(39,15-22)16-23/h3-7,20,22-25,39H,8-19H2,1-2H3
InChIKeyMGOVKSACFKFMST-UHFFFAOYSA-N
XLogP5.32
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.15
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[[[4-chloro-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-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
Benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 58202116
1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
CID 58202152
benzyl (3S)-3-[(3-acetyl-4-chloro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 58202189
4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 58202193
Benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 67043151
Benzyl 4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 67043413
Benzyl 4-[[3-[(5-hydroxy-2-adamantyl)carbamoyl]-1,4-dimethylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 68391510
1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine
CID 123629320

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 58202144) is benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C.
What is the InChIKey of benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is MGOVKSACFKFMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O4/c1-34(18-20-8-10-36(11-9-20)30(38)40-19-21-6-4-3-5-7-21)29-27(32)28(33-35(29)2)26(37)14-25-23-12-22-13-24(25)17-31(39,15-22)16-23/h3-7,20,22-25,39H,8-19H2,1-2H3.
What are the key properties of benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 569.15 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58202144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).