[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

C27H29N3O3 — CID 6689012

IUPAC[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESC[C@@H]1[C@H](Cn2cnc3ccccc32)O[C@H](c2ccc(CN)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C27H29N3O3/c1-18-25(15-30-17-29-23-4-2-3-5-24(23)30)32-27(22-12-6-19(14-28)7-13-22)33-26(18)21-10-8-20(16-31)9-11-21/h2-13,17-18,25-27,31H,14-16,28H2,1H3/t18-,25+,26+,27+/m1/s1
InChIKeyINEXXHMMSFVCNX-JISHYGDOSA-N
MW443.55 g/mol
LogP4.48
Rot. Bonds6

About [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6689012) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6689012
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
SMILESC[C@@H]1[C@H](Cn2cnc3ccccc32)O[C@H](c2ccc(CN)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C27H29N3O3/c1-18-25(15-30-17-29-23-4-2-3-5-24(23)30)32-27(22-12-6-19(14-28)7-13-22)33-26(18)21-10-8-20(16-31)9-11-21/h2-13,17-18,25-27,31H,14-16,28H2,1H3/t18-,25+,26+,27+/m1/s1
InChIKeyINEXXHMMSFVCNX-JISHYGDOSA-N
XLogP4.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 4182456
[4-[2-(3-aminophenyl)-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 4549274
N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6689017
N-[[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2,2,2-trichloroacetamide
CID 6683270
N-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6705440
prop-2-enyl N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate
CID 6689013
N-[[2-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6683325
N-[[2-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6689061
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-[(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-[[2-[4-[(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 6689060

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6689012) is [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is C[C@@H]1[C@H](Cn2cnc3ccccc32)O[C@H](c2ccc(CN)cc2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is INEXXHMMSFVCNX-JISHYGDOSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-25(15-30-17-29-23-4-2-3-5-24(23)30)32-27(22-12-6-19(14-28)7-13-22)33-26(18)21-10-8-20(16-31)9-11-21/h2-13,17-18,25-27,31H,14-16,28H2,1H3/t18-,25+,26+,27+/m1/s1.
What are the key properties of [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 443.55 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,4S,5S,6R)-2-[4-(aminomethyl)phenyl]-6-(benzimidazol-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6689012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).