[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol

C31H38N2O4 — CID 4601085

IUPAC[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCOCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CN)c3)cc2)O1
InChIInChI=1S/C31H38N2O4/c1-35-21-28-6-3-15-33(28)19-29-17-30(25-9-7-22(20-34)8-10-25)37-31(36-29)26-13-11-24(12-14-26)27-5-2-4-23(16-27)18-32/h2,4-5,7-14,16,28-31,34H,3,6,15,17-21,32H2,1H3
InChIKeyJZURXLCNVYPJNV-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.96
Rot. Bonds9

About [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 4601085) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID4601085
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCOCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CN)c3)cc2)O1
InChIInChI=1S/C31H38N2O4/c1-35-21-28-6-3-15-33(28)19-29-17-30(25-9-7-22(20-34)8-10-25)37-31(36-29)26-13-11-24(12-14-26)27-5-2-4-23(16-27)18-32/h2,4-5,7-14,16,28-31,34H,3,6,15,17-21,32H2,1H3
InChIKeyJZURXLCNVYPJNV-UHFFFAOYSA-N
XLogP4.96
TPSA77.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2S,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6695916
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 5066830
6-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6676829
N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6700035
[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 3565366
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6702400
6-acetamido-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6694502
6-acetamido-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6699995
2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6707540
1-benzyl-3-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6694486
benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4137840
N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
CID 6676857

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 4601085) is [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CN)c3)cc2)O1.
What is the InChIKey of [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is JZURXLCNVYPJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-35-21-28-6-3-15-33(28)19-29-17-30(25-9-7-22(20-34)8-10-25)37-31(36-29)26-13-11-24(12-14-26)27-5-2-4-23(16-27)18-32/h2,4-5,7-14,16,28-31,34H,3,6,15,17-21,32H2,1H3.
What are the key properties of [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 502.66 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 4601085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).