1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone

C30H39NO6 — CID 24769658

IUPAC1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc(Cc3cc([C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C3CC3)cc2)CC1
InChIInChI=1S/C30H39NO6/c1-18(33)31-12-10-25(11-13-31)37-24-7-2-19(3-8-24)14-22-15-21(6-9-26(22)20-4-5-20)27-16-23(17-32)28(34)30(36)29(27)35/h2-3,6-9,15,20,23,25,27-30,32,34-36H,4-5,10-14,16-17H2,1H3/t23-,27+,28-,29+,30+/m1/s1
InChIKeyCQTJXWBKBGUKCS-CNSBPHOCSA-N
MW509.64 g/mol
LogP2.72
Rot. Bonds7

About 1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone

1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone (PubChem CID 24769658) has the molecular formula C30H39NO6 and a molecular weight of 509.64 g/mol. Its IUPAC name is 1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone
PubChem CID24769658
Molecular FormulaC30H39NO6
Molecular Weight509.64 g/mol
Exact Mass509.28
IUPAC Name1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc(Cc3cc([C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C3CC3)cc2)CC1
InChIInChI=1S/C30H39NO6/c1-18(33)31-12-10-25(11-13-31)37-24-7-2-19(3-8-24)14-22-15-21(6-9-26(22)20-4-5-20)27-16-23(17-32)28(34)30(36)29(27)35/h2-3,6-9,15,20,23,25,27-30,32,34-36H,4-5,10-14,16-17H2,1H3/t23-,27+,28-,29+,30+/m1/s1
InChIKeyCQTJXWBKBGUKCS-CNSBPHOCSA-N
XLogP2.72
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone (CID 24769658) is 1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone is CC(=O)N1CCC(Oc2ccc(Cc3cc([C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C3CC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone?
The InChIKey is CQTJXWBKBGUKCS-CNSBPHOCSA-N. The full InChI is InChI=1S/C30H39NO6/c1-18(33)31-12-10-25(11-13-31)37-24-7-2-19(3-8-24)14-22-15-21(6-9-26(22)20-4-5-20)27-16-23(17-32)28(34)30(36)29(27)35/h2-3,6-9,15,20,23,25,27-30,32,34-36H,4-5,10-14,16-17H2,1H3/t23-,27+,28-,29+,30+/m1/s1.
What are the key properties of 1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone?
1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone has a molecular weight of 509.64 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 24769658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).