2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde

C18H32N2O4 — CID 157039292

IUPAC2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(CN2CC(O)C(O)C(O)C2)CC1C1CCCCC1
InChIInChI=1S/C18H32N2O4/c21-12-20-7-6-13(8-15(20)14-4-2-1-3-5-14)9-19-10-16(22)18(24)17(23)11-19/h12-18,22-24H,1-11H2
InChIKeyKDFNPTITRZBYRF-UHFFFAOYSA-N
MW340.46 g/mol
LogP0.20
Rot. Bonds4

About 2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde

2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde (PubChem CID 157039292) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde
PubChem CID157039292
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(CN2CC(O)C(O)C(O)C2)CC1C1CCCCC1
InChIInChI=1S/C18H32N2O4/c21-12-20-7-6-13(8-15(20)14-4-2-1-3-5-14)9-19-10-16(22)18(24)17(23)11-19/h12-18,22-24H,1-11H2
InChIKeyKDFNPTITRZBYRF-UHFFFAOYSA-N
XLogP0.20
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-1-[4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 157039323
cyclobutyl-[4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidin-1-yl]methanone;cyclopentyl-[4-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 170319473
3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde
CID 64992279
N-cyclohexyl-4-[[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]piperidine-1-carbothioamide
CID 166834272
1-(spiro[4.5]decan-8-ylmethyl)piperidine-3,4,5-triol
CID 157039270
3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexane
CID 139380854
(3aS,5R,6R,7aS)-2-(piperidin-1-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
CID 129404445
3-cyclohexyl-1-(cyclohexylmethyl)piperidine
CID 143571203
2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]cyclohexan-1-ol
CID 63009019
(3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol
CID 166834243
2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]cyclohexan-1-ol
CID 63009475
2-(pyrrolidin-1-ylmethyl)piperidine-1-carbaldehyde
CID 88926703

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde?
The IUPAC name of 2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde (CID 157039292) is 2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde is O=CN1CCC(CN2CC(O)C(O)C(O)C2)CC1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde?
The InChIKey is KDFNPTITRZBYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c21-12-20-7-6-13(8-15(20)14-4-2-1-3-5-14)9-19-10-16(22)18(24)17(23)11-19/h12-18,22-24H,1-11H2.
What are the key properties of 2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde?
2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde has a molecular weight of 340.46 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-[(3,4,5-trihydroxypiperidin-1-yl)methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 157039292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).