cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone

C19H34N2O4 — CID 155286540

IUPACcyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C19H34N2O4/c1-13-17(23)18(24)16(22)12-21(13)11-14-7-9-20(10-8-14)19(25)15-5-3-2-4-6-15/h13-18,22-24H,2-12H2,1H3/t13-,16+,17-,18-/m1/s1
InChIKeyVBYFPAUFBUJWPQ-BVPBIZIASA-N
MW354.49 g/mol
LogP0.59
Rot. Bonds3

About cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone

cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 155286540) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID155286540
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Namecyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C19H34N2O4/c1-13-17(23)18(24)16(22)12-21(13)11-14-7-9-20(10-8-14)19(25)15-5-3-2-4-6-15/h13-18,22-24H,2-12H2,1H3/t13-,16+,17-,18-/m1/s1
InChIKeyVBYFPAUFBUJWPQ-BVPBIZIASA-N
XLogP0.59
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone (CID 155286540) is cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone is C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is VBYFPAUFBUJWPQ-BVPBIZIASA-N. The full InChI is InChI=1S/C19H34N2O4/c1-13-17(23)18(24)16(22)12-21(13)11-14-7-9-20(10-8-14)19(25)15-5-3-2-4-6-15/h13-18,22-24H,2-12H2,1H3/t13-,16+,17-,18-/m1/s1.
What are the key properties of cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone?
cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 354.49 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 155286540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).