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

C30H40ClN5O4 — CID 67043151

IUPACbenzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1c(Cl)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C
InChIInChI=1S/C30H40ClN5O4/c1-34(17-19-8-10-36(11-9-19)29(38)40-18-20-6-4-3-5-7-20)28-24(31)26(33-35(28)2)27(37)32-25-22-12-21-13-23(25)16-30(39,14-21)15-22/h3-7,19,21-23,25,39H,8-18H2,1-2H3,(H,32,37)
InChIKeyZIBXGCATVSLKMK-UHFFFAOYSA-N
MW570.13 g/mol
LogP4.23
Rot. Bonds7

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

benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 67043151) has the molecular formula C30H40ClN5O4 and a molecular weight of 570.13 g/mol. Its IUPAC name is benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID67043151
Molecular FormulaC30H40ClN5O4
Molecular Weight570.13 g/mol
Exact Mass569.28
IUPAC Namebenzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1c(Cl)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C
InChIInChI=1S/C30H40ClN5O4/c1-34(17-19-8-10-36(11-9-19)29(38)40-18-20-6-4-3-5-7-20)28-24(31)26(33-35(28)2)27(37)32-25-22-12-21-13-23(25)16-30(39,14-21)15-22/h3-7,19,21-23,25,39H,8-18H2,1-2H3,(H,32,37)
InChIKeyZIBXGCATVSLKMK-UHFFFAOYSA-N
XLogP4.23
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.13
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
4-chloro-5-[[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 67043252
benzyl (3S)-3-[[4-fluoro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 68391770
4-chloro-5-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913226
4-chloro-5-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913227
4-chloro-5-[4-[[(2-fluorophenyl)sulfonylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913327
4-chloro-5-[4-[[[(3-fluorophenyl)-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913328
4-chloro-5-[4-[[[(4-fluorophenyl)methyl-methylcarbamoyl]amino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913329
4-chloro-5-[(3R)-3-[[(4-fluorophenyl)-methylcarbamoyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913435
4-chloro-5-[4-[(2-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913436
4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913437
4-chloro-5-[4-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913538

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 67043151) is benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OCc2ccccc2)CC1)c1c(Cl)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C.
What is the InChIKey of benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is ZIBXGCATVSLKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O4/c1-34(17-19-8-10-36(11-9-19)29(38)40-18-20-6-4-3-5-7-20)28-24(31)26(33-35(28)2)27(37)32-25-22-12-21-13-23(25)16-30(39,14-21)15-22/h3-7,19,21-23,25,39H,8-18H2,1-2H3,(H,32,37).
What are the key properties of benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate?
benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 570.13 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67043151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).