[(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol

C18H21N7O2 — CID 172883866

IUPAC[(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol
SMILESCOc1ccc(-n2nnnc2[C@@H]2CC[C@@H](CO)N2Cc2cnccn2)cc1
InChIInChI=1S/C18H21N7O2/c1-27-16-5-2-14(3-6-16)25-18(21-22-23-25)17-7-4-15(12-26)24(17)11-13-10-19-8-9-20-13/h2-3,5-6,8-10,15,17,26H,4,7,11-12H2,1H3/t15-,17-/m0/s1
InChIKeyUEHUNYBDLIRYEK-RDJZCZTQSA-N
MW367.41 g/mol
LogP1.16
Rot. Bonds6

About [(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol

[(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol (PubChem CID 172883866) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is [(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol
PubChem CID172883866
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name[(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol
SMILESCOc1ccc(-n2nnnc2[C@@H]2CC[C@@H](CO)N2Cc2cnccn2)cc1
InChIInChI=1S/C18H21N7O2/c1-27-16-5-2-14(3-6-16)25-18(21-22-23-25)17-7-4-15(12-26)24(17)11-13-10-19-8-9-20-13/h2-3,5-6,8-10,15,17,26H,4,7,11-12H2,1H3/t15-,17-/m0/s1
InChIKeyUEHUNYBDLIRYEK-RDJZCZTQSA-N
XLogP1.16
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,5R)-1-(cyclopropylmethyl)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]pyrrolidin-2-yl]methanol
CID 172884077
[(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-propan-2-ylpyrrolidin-2-yl]methanol
CID 172883867
[(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol
CID 172884050
2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrazine
CID 4780942
1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
CID 135114354
[5-iodo-1-(4-methoxyphenyl)triazol-4-yl]methanol
CID 125478406
1-[1-(4-methoxyphenyl)tetrazol-5-yl]propan-2-one
CID 166338434
[5-cyclohexyl-1-(4-methoxyphenyl)triazol-4-yl]methanol
CID 82196201
2-(4-methoxyphenoxy)-1-[3-(2-pyrazin-2-ylethyl)morpholin-4-yl]ethanone
CID 110132201
1-(4-methoxyphenyl)-N-(pyrazin-2-ylmethyl)methanamine
CID 62761074
3-(4-methoxyphenyl)-5-pyridin-3-yltriazol-4-amine
CID 82370111
[(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 133129004

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol (CID 172883866) is [(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol is COc1ccc(-n2nnnc2[C@@H]2CC[C@@H](CO)N2Cc2cnccn2)cc1.
What is the InChIKey of [(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol?
The InChIKey is UEHUNYBDLIRYEK-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-27-16-5-2-14(3-6-16)25-18(21-22-23-25)17-7-4-15(12-26)24(17)11-13-10-19-8-9-20-13/h2-3,5-6,8-10,15,17,26H,4,7,11-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of [(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol?
[(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol has a molecular weight of 367.41 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-(pyrazin-2-ylmethyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 172883866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).