[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

C30H36N2O3 — CID 6693299

IUPAC[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESNCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C30H36N2O3/c31-19-26-6-2-3-7-28(26)23-12-14-25(15-13-23)30-34-27(20-32-16-4-1-5-17-32)18-29(35-30)24-10-8-22(21-33)9-11-24/h2-3,6-15,27,29-30,33H,1,4-5,16-21,31H2/t27-,29+,30+/m0/s1
InChIKeyVYIKRZFNLLQDTN-GNSPLJBXSA-N
MW472.63 g/mol
LogP5.34
Rot. Bonds7

About [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6693299) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6693299
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESNCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C30H36N2O3/c31-19-26-6-2-3-7-28(26)23-12-14-25(15-13-23)30-34-27(20-32-16-4-1-5-17-32)18-29(35-30)24-10-8-22(21-33)9-11-24/h2-3,6-15,27,29-30,33H,1,4-5,16-21,31H2/t27-,29+,30+/m0/s1
InChIKeyVYIKRZFNLLQDTN-GNSPLJBXSA-N
XLogP5.34
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6695718
[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6698751
N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6694182
2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
CID 6693268
N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6699680
4-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6699687
N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6672450
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 5045744
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 5066830
1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3336888
8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 3329777
ethyl 2-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6698812

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (CID 6693299) is [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCCCC3)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is VYIKRZFNLLQDTN-GNSPLJBXSA-N. The full InChI is InChI=1S/C30H36N2O3/c31-19-26-6-2-3-7-28(26)23-12-14-25(15-13-23)30-34-27(20-32-16-4-1-5-17-32)18-29(35-30)24-10-8-22(21-33)9-11-24/h2-3,6-15,27,29-30,33H,1,4-5,16-21,31H2/t27-,29+,30+/m0/s1.
What are the key properties of [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 472.63 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6693299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).