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

C31H38N2O4 — CID 5066830

IUPAC[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCOCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CN)cc2)O1
InChIInChI=1S/C31H38N2O4/c1-35-21-27-6-4-16-33(27)19-28-17-30(24-10-8-22(20-34)9-11-24)37-31(36-28)25-14-12-23(13-15-25)29-7-3-2-5-26(29)18-32/h2-3,5,7-15,27-28,30-31,34H,4,6,16-21,32H2,1H3
InChIKeyNARPNJXUPLCKBA-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.96
Rot. Bonds9

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

[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 5066830) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID5066830
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCOCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CN)cc2)O1
InChIInChI=1S/C31H38N2O4/c1-35-21-27-6-4-16-33(27)19-28-17-30(24-10-8-22(20-34)9-11-24)37-31(36-28)25-14-12-23(13-15-25)29-7-3-2-5-26(29)18-32/h2-3,5,7-15,27-28,30-31,34H,4,6,16-21,32H2,1H3
InChIKeyNARPNJXUPLCKBA-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

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
[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 4601085
2,3,4,5,6-pentafluoro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3667778
8-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 6676847
N'-hydroxy-N-[[2-[4-[(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 6676845
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 5103303
N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6676843
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
[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6693299
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4083518
2,2,2-trichloro-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4142802
2,3,4,5,6-pentafluoro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6693745

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 5066830) is [4-[2-[4-[2-(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-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is COCC1CCCN1CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CN)cc2)O1.
What is the InChIKey of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is NARPNJXUPLCKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-35-21-27-6-4-16-33(27)19-28-17-30(24-10-8-22(20-34)9-11-24)37-31(36-28)25-14-12-23(13-15-25)29-7-3-2-5-26(29)18-32/h2-3,5,7-15,27-28,30-31,34H,4,6,16-21,32H2,1H3.
What are the key properties of [4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-[4-[2-(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-[2-(aminomethyl)phenyl]phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 5066830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).