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

C30H39ClN4O4 — CID 58202092

IUPACbenzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H39ClN4O4/c1-33(23-9-6-10-35(17-23)29(37)39-18-19-7-4-3-5-8-19)28-26(31)27(32-34(28)2)25(36)13-24-21-11-20-12-22(24)16-30(38,14-20)15-21/h3-5,7-8,20-24,38H,6,9-18H2,1-2H3/t20?,21?,22?,23-,24?,30?/m0/s1
InChIKeyBPQLEBBHANOTFJ-QZKWMDNDSA-N
MW555.12 g/mol
LogP5.07
Rot. Bonds7

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

benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 58202092) has the molecular formula C30H39ClN4O4 and a molecular weight of 555.12 g/mol. Its IUPAC name is benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
PubChem CID58202092
Molecular FormulaC30H39ClN4O4
Molecular Weight555.12 g/mol
Exact Mass554.27
IUPAC Namebenzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H39ClN4O4/c1-33(23-9-6-10-35(17-23)29(37)39-18-19-7-4-3-5-8-19)28-26(31)27(32-34(28)2)25(36)13-24-21-11-20-12-22(24)16-30(38,14-20)15-21/h3-5,7-8,20-24,38H,6,9-18H2,1-2H3/t20?,21?,22?,23-,24?,30?/m0/s1
InChIKeyBPQLEBBHANOTFJ-QZKWMDNDSA-N
XLogP5.07
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.12
LogP ≤ 55.07
H-Bond Donors ≤ 51
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
benzyl (3S)-3-[[4-fluoro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 68391770
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
Benzyl 4-[[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 58202144
1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
CID 58202152
4-chloro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
CID 58202157
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-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 68391503

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate (CID 58202092) is benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate is CN(c1c(Cl)c(C(=O)CC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is BPQLEBBHANOTFJ-QZKWMDNDSA-N. The full InChI is InChI=1S/C30H39ClN4O4/c1-33(23-9-6-10-35(17-23)29(37)39-18-19-7-4-3-5-8-19)28-26(31)27(32-34(28)2)25(36)13-24-21-11-20-12-22(24)16-30(38,14-20)15-21/h3-5,7-8,20-24,38H,6,9-18H2,1-2H3/t20?,21?,22?,23-,24?,30?/m0/s1.
What are the key properties of benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate?
benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 555.12 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58202092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).