1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde

C26H39N5O3 — CID 146671324

IUPAC1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C=C(c3ccn[nH]3)N=C(C=O)C2)C(C)(C)C1
InChIInChI=1S/C26H39N5O3/c1-19(13-20-7-5-4-6-8-20)24(33)31-12-10-26(34,25(2,3)17-31)18-30-14-21(16-32)28-23(15-30)22-9-11-27-29-22/h9,11,15-16,19-20,34H,4-8,10,12-14,17-18H2,1-3H3,(H,27,29)/t19-,26?/m1/s1
InChIKeyMODXZIRNACZBTQ-ICCFGIFFSA-N
MW469.63 g/mol
LogP3.26
Rot. Bonds7

About 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde

1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde (PubChem CID 146671324) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde.

Molecular Properties

Compound Name1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde
PubChem CID146671324
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C=C(c3ccn[nH]3)N=C(C=O)C2)C(C)(C)C1
InChIInChI=1S/C26H39N5O3/c1-19(13-20-7-5-4-6-8-20)24(33)31-12-10-26(34,25(2,3)17-31)18-30-14-21(16-32)28-23(15-30)22-9-11-27-29-22/h9,11,15-16,19-20,34H,4-8,10,12-14,17-18H2,1-3H3,(H,27,29)/t19-,26?/m1/s1
InChIKeyMODXZIRNACZBTQ-ICCFGIFFSA-N
XLogP3.26
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde with MolForge

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Related Compounds

US11053213, Example 133
CID 134218673
US11807646, Example 17
CID 139375389
3-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
CID 134218671
3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
CID 139346927
1-[(4-hydroxy-1,3,3-trimethylpiperidin-4-yl)methyl]-5-(1H-pyrazol-5-yl)pyrazin-2-one
CID 139375399
1-[[1-(3-cyclohexylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)pyrazin-2-one
CID 146671325
1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)pyrazin-2-one
CID 156135491
(2R)-3-cyclohexyl-1-[4-hydroxy-3,3-dimethyl-4-[[6-methylidene-4-(1H-pyrazol-5-yl)pyrimidin-1-yl]methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 163915959

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde?
The IUPAC name of 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde (CID 146671324) is 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde.
What is the SMILES notation for 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde?
The canonical SMILES for 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C=C(c3ccn[nH]3)N=C(C=O)C2)C(C)(C)C1.
What is the InChIKey of 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde?
The InChIKey is MODXZIRNACZBTQ-ICCFGIFFSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-19(13-20-7-5-4-6-8-20)24(33)31-12-10-26(34,25(2,3)17-31)18-30-14-21(16-32)28-23(15-30)22-9-11-27-29-22/h9,11,15-16,19-20,34H,4-8,10,12-14,17-18H2,1-3H3,(H,27,29)/t19-,26?/m1/s1.
What are the key properties of 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde?
1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde has a molecular weight of 469.63 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-(1H-pyrazol-5-yl)-2H-pyrazine-3-carbaldehyde is sourced from PubChem (CID 146671324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).