[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol

C29H31N3O3S — CID 4173949

IUPAC[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CN)c3)c2)O1
InChIInChI=1S/C29H31N3O3S/c1-32-13-12-31-29(32)36-19-26-16-27(22-10-8-20(18-33)9-11-22)35-28(34-26)25-7-3-6-24(15-25)23-5-2-4-21(14-23)17-30/h2-15,26-28,33H,16-19,30H2,1H3
InChIKeyWXPPNPDSFDIOAI-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.38
Rot. Bonds8

About [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 4173949) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID4173949
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
SMILESCn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CN)c3)c2)O1
InChIInChI=1S/C29H31N3O3S/c1-32-13-12-31-29(32)36-19-26-16-27(22-10-8-20(18-33)9-11-22)35-28(34-26)25-7-3-6-24(15-25)23-5-2-4-21(14-23)17-30/h2-15,26-28,33H,16-19,30H2,1H3
InChIKeyWXPPNPDSFDIOAI-UHFFFAOYSA-N
XLogP5.38
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2R,4S,6R)-2-[4-(aminomethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6699741
2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6694324
[4-[(2S,4R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6694641
N'-hydroxy-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 6673107
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 4075265
benzyl N-[1-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6694325
[4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6699147
N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 6694275
prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6699720
methyl (2S)-2-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6694285
N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6694276
5-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6673046

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 4173949) is [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(-c3cccc(CN)c3)c2)O1.
What is the InChIKey of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is WXPPNPDSFDIOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-32-13-12-31-29(32)36-19-26-16-27(22-10-8-20(18-33)9-11-22)35-28(34-26)25-7-3-6-24(15-25)23-5-2-4-21(14-23)17-30/h2-15,26-28,33H,16-19,30H2,1H3.
What are the key properties of [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol?
[4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 501.65 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 4173949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).