pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate

C27H32N4O3 — CID 163392063

IUPACpyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCCC(c2ccn[nH]2)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C27H32N4O3/c32-27(34-23-8-4-15-28-18-23)31-17-5-9-24(25-14-16-29-30-25)26(31)19-33-22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-4,6-8,14-16,18,21-22,24,26H,5,9-13,17,19H2,(H,29,30)
InChIKeyMCAKCQPUYXYTSX-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.29
Rot. Bonds6

About pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate

pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate (PubChem CID 163392063) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
PubChem CID163392063
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Namepyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCCC(c2ccn[nH]2)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C27H32N4O3/c32-27(34-23-8-4-15-28-18-23)31-17-5-9-24(25-14-16-29-30-25)26(31)19-33-22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-4,6-8,14-16,18,21-22,24,26H,5,9-13,17,19H2,(H,29,30)
InChIKeyMCAKCQPUYXYTSX-UHFFFAOYSA-N
XLogP5.29
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392222
(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylic acid
CID 174159975
2-oxopropyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392338
(2-methoxy-2-oxoethyl) (2R)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392218
but-2-ynyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392280
(2-ethylcyclopropyl)-[2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 174201055
(2R,3S)-N-(cyclobutylmethyl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392164
[(2R)-4-methyl-5-oxomorpholin-2-yl]methyl (2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163392148
(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carbaldehyde
CID 174159901
(2R,3S)-N-(1-methoxypropan-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392322
(2-chlorophenyl)methyl (2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 163391985
(2S,3R)-N-ethyl-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 163392091

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate (CID 163392063) is pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate is O=C(Oc1cccnc1)N1CCCC(c2ccn[nH]2)C1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
The InChIKey is MCAKCQPUYXYTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c32-27(34-23-8-4-15-28-18-23)31-17-5-9-24(25-14-16-29-30-25)26(31)19-33-22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-4,6-8,14-16,18,21-22,24,26H,5,9-13,17,19H2,(H,29,30).
What are the key properties of pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate?
pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 2-[(4-phenylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 163392063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).