(3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol

C24H23N3OS — CID 134708559

IUPAC(3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cnc(-c3ccccc3)s2)C[C@H]1Cc1ccc2ccccc2n1
InChIInChI=1S/C24H23N3OS/c28-23-16-27(15-21-13-25-24(29-21)18-7-2-1-3-8-18)14-19(23)12-20-11-10-17-6-4-5-9-22(17)26-20/h1-11,13,19,23,28H,12,14-16H2/t19-,23-/m1/s1
InChIKeyYFMWFRWGEMEFNU-AUSIDOKSSA-N
MW401.54 g/mol
LogP4.39
Rot. Bonds5

About (3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134708559) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is (3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134708559
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name(3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cnc(-c3ccccc3)s2)C[C@H]1Cc1ccc2ccccc2n1
InChIInChI=1S/C24H23N3OS/c28-23-16-27(15-21-13-25-24(29-21)18-7-2-1-3-8-18)14-19(23)12-20-11-10-17-6-4-5-9-22(17)26-20/h1-11,13,19,23,28H,12,14-16H2/t19-,23-/m1/s1
InChIKeyYFMWFRWGEMEFNU-AUSIDOKSSA-N
XLogP4.39
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (CID 134708559) is (3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(Cc2cnc(-c3ccccc3)s2)C[C@H]1Cc1ccc2ccccc2n1.
What is the InChIKey of (3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is YFMWFRWGEMEFNU-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H23N3OS/c28-23-16-27(15-21-13-25-24(29-21)18-7-2-1-3-8-18)14-19(23)12-20-11-10-17-6-4-5-9-22(17)26-20/h1-11,13,19,23,28H,12,14-16H2/t19-,23-/m1/s1.
What are the key properties of (3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 401.54 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134708559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).