(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol

C27H31N5O4 — CID 162229908

IUPAC(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol
SMILESCc1cc(OC[C@H](O)CO)cc(C)c1-c1cccc(COc2ccc(CCc3nn[nH]n3)cn2)c1C
InChIInChI=1S/C27H31N5O4/c1-17-11-23(35-16-22(34)14-33)12-18(2)27(17)24-6-4-5-21(19(24)3)15-36-26-10-8-20(13-28-26)7-9-25-29-31-32-30-25/h4-6,8,10-13,22,33-34H,7,9,14-16H2,1-3H3,(H,29,30,31,32)/t22-/m1/s1
InChIKeyRXZOJROKHZIRRB-JOCHJYFZSA-N
MW489.58 g/mol
LogP3.28
Rot. Bonds11

About (2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol

(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol (PubChem CID 162229908) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is (2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol
PubChem CID162229908
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol
SMILESCc1cc(OC[C@H](O)CO)cc(C)c1-c1cccc(COc2ccc(CCc3nn[nH]n3)cn2)c1C
InChIInChI=1S/C27H31N5O4/c1-17-11-23(35-16-22(34)14-33)12-18(2)27(17)24-6-4-5-21(19(24)3)15-36-26-10-8-20(13-28-26)7-9-25-29-31-32-30-25/h4-6,8,10-13,22,33-34H,7,9,14-16H2,1-3H3,(H,29,30,31,32)/t22-/m1/s1
InChIKeyRXZOJROKHZIRRB-JOCHJYFZSA-N
XLogP3.28
TPSA126.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

sodium 2-[3-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725675
2-[3,5-dimethyl-4-[2-methyl-3-[[1-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]phenoxy]ethanol
CID 70837679
3-[6-[[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]propanenitrile
CID 70837625
2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid
CID 66725449
4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 89039088
5-[[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]methyl]-2H-tetrazole
CID 70837675
6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde
CID 89017829
sodium;acetic acid;(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[(spiro[1,3-dihydroinden-1-ide-2,1'-cyclopropane]-5-ylamino)methyl]phenyl]phenoxy]propane-1,2-diol
CID 159904918
6-[[3-[4-(3-hydroxypropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde
CID 143796710
3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
CID 66816322
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163
3-[2-(hydroxymethyl)-6-methylphenoxy]propane-1,2-diol
CID 112612371

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol (CID 162229908) is (2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol is Cc1cc(OC[C@H](O)CO)cc(C)c1-c1cccc(COc2ccc(CCc3nn[nH]n3)cn2)c1C.
What is the InChIKey of (2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol?
The InChIKey is RXZOJROKHZIRRB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-17-11-23(35-16-22(34)14-33)12-18(2)27(17)24-6-4-5-21(19(24)3)15-36-26-10-8-20(13-28-26)7-9-25-29-31-32-30-25/h4-6,8,10-13,22,33-34H,7,9,14-16H2,1-3H3,(H,29,30,31,32)/t22-/m1/s1.
What are the key properties of (2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol?
(2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol has a molecular weight of 489.58 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3,5-dimethyl-4-[2-methyl-3-[[5-[2-(2H-tetrazol-5-yl)ethyl]-2-pyridinyl]oxymethyl]phenyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 162229908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).