[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone

C22H30N4O2 — CID 118302816

IUPAC[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C22H30N4O2/c1-25-14-18(13-24-25)21(27)26-10-8-22(9-11-26,16-28-2)15-23-20-12-19(20)17-6-4-3-5-7-17/h3-7,13-14,19-20,23H,8-12,15-16H2,1-2H3/t19?,20-/m1/s1
InChIKeyDBDHOHCMOZHHFR-GFOWMXPYSA-N
MW382.51 g/mol
LogP2.43
Rot. Bonds7

About [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone

[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 118302816) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID118302816
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C22H30N4O2/c1-25-14-18(13-24-25)21(27)26-10-8-22(9-11-26,16-28-2)15-23-20-12-19(20)17-6-4-3-5-7-17/h3-7,13-14,19-20,23H,8-12,15-16H2,1-2H3/t19?,20-/m1/s1
InChIKeyDBDHOHCMOZHHFR-GFOWMXPYSA-N
XLogP2.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-isopropylphenyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinamine
CID 24817215
1-Isopropyl-1H-pyrazole-4-carboxylic acid benzyl-cyclopentylcarbamoylmethyl-amide
CID 654451
US9670157, 89 1-[4-(2-Oxo-2H-pyridin-1-ylmethyl)-benzyl]-1H-pyrazole-4-carboxylic acid 4-(1-amino-cyclopropyl)-benzylamide
CID 90280105
US9994546, Example 80
CID 118297896
US9670210, Example 42 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302743
US9670210, Example 103 2-(4-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)ethanol
CID 118302751
US9670210, Example 104 (1R,2S) inverted question markN-{[1-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]carbonyl}-4-(methoxymethyl)piperidin-4-yl]methyl}-2-phenylcyclopropanamine
CID 118302787
US9670210, Example 106 3-(4-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)propanenitrile
CID 118302846
US9670210, Example 107 3-(3-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)propanenitrile
CID 118302854
1-Isopropyl-1H-pyrazole-4-carboxylic acid benzyl-(tert-butylcarbamoyl-methyl)-amide
CID 3221063
(4-Benzhydrylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041254
1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2-(2-phenylethyl)piperidine
CID 70783329

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 118302816) is [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is COCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1.
What is the InChIKey of [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is DBDHOHCMOZHHFR-GFOWMXPYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-25-14-18(13-24-25)21(27)26-10-8-22(9-11-26,16-28-2)15-23-20-12-19(20)17-6-4-3-5-7-17/h3-7,13-14,19-20,23H,8-12,15-16H2,1-2H3/t19?,20-/m1/s1.
What are the key properties of [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 382.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 118302816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).