[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol

C31H29N3O3 — CID 5197160

IUPAC[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESNc1cccc(C2OC(Cn3cnc4ccccc43)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C31H29N3O3/c32-25-10-6-9-24(17-25)31-36-28(18-34-20-33-26-11-4-5-12-27(26)34)29(22-7-2-1-3-8-22)30(37-31)23-15-13-21(19-35)14-16-23/h1-17,20,28-31,35H,18-19,32H2
InChIKeyWBYYJFGADWHXBT-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.75
Rot. Bonds6

About [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 5197160) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID5197160
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESNc1cccc(C2OC(Cn3cnc4ccccc43)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C31H29N3O3/c32-25-10-6-9-24(17-25)31-36-28(18-34-20-33-26-11-4-5-12-27(26)34)29(22-7-2-1-3-8-22)30(37-31)23-15-13-21(19-35)14-16-23/h1-17,20,28-31,35H,18-19,32H2
InChIKeyWBYYJFGADWHXBT-UHFFFAOYSA-N
XLogP5.75
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 4549274
N-[3-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]hexadecanamide
CID 6681199
[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6689012
N-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
CID 6680869
N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 4227856
1-[[4-[(4S,5S,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
CID 6680868
N-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6688994
4-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6689001
N-[[3-[3-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4685827
N-[[3-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6689086
[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 4182456
N-[[3-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide
CID 6689083

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol (CID 5197160) is [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol is Nc1cccc(C2OC(Cn3cnc4ccccc43)C(c3ccccc3)C(c3ccc(CO)cc3)O2)c1.
What is the InChIKey of [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is WBYYJFGADWHXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c32-25-10-6-9-24(17-25)31-36-28(18-34-20-33-26-11-4-5-12-27(26)34)29(22-7-2-1-3-8-22)30(37-31)23-15-13-21(19-35)14-16-23/h1-17,20,28-31,35H,18-19,32H2.
What are the key properties of [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 491.59 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 5197160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).