(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol

C17H18N4O4S — CID 129472857

IUPAC(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol
SMILESCc1noc([C@@]2(O)CCN(S(=O)(=O)Cc3cccc4cccnc34)C2)n1
InChIInChI=1S/C17H18N4O4S/c1-12-19-16(25-20-12)17(22)7-9-21(11-17)26(23,24)10-14-5-2-4-13-6-3-8-18-15(13)14/h2-6,8,22H,7,9-11H2,1H3/t17-/m1/s1
InChIKeyXGHDMRLPAGQGJK-QGZVFWFLSA-N
MW374.42 g/mol
LogP1.35
Rot. Bonds4

About (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol

(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol (PubChem CID 129472857) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol
PubChem CID129472857
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol
SMILESCc1noc([C@@]2(O)CCN(S(=O)(=O)Cc3cccc4cccnc34)C2)n1
InChIInChI=1S/C17H18N4O4S/c1-12-19-16(25-20-12)17(22)7-9-21(11-17)26(23,24)10-14-5-2-4-13-6-3-8-18-15(13)14/h2-6,8,22H,7,9-11H2,1H3/t17-/m1/s1
InChIKeyXGHDMRLPAGQGJK-QGZVFWFLSA-N
XLogP1.35
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol?
The IUPAC name of (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol (CID 129472857) is (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol is Cc1noc([C@@]2(O)CCN(S(=O)(=O)Cc3cccc4cccnc34)C2)n1.
What is the InChIKey of (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol?
The InChIKey is XGHDMRLPAGQGJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-12-19-16(25-20-12)17(22)7-9-21(11-17)26(23,24)10-14-5-2-4-13-6-3-8-18-15(13)14/h2-6,8,22H,7,9-11H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol?
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol has a molecular weight of 374.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol is sourced from PubChem (CID 129472857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).